* $Id: top_all36_carb.rtf,v 1.2 2015/04/20 17:05:20 ryanmcgreevy Exp $
*>>>>>>>>>>>> All-hydrogen topologies used in the <<<<<<<<<<<<<<<<
*>>>>> development of the CHARMM carbohydrate  force field<<<<<<<<
*>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<<
*>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<<
*>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<<
*
32 1

! please reference the following:

! pyranose monosaccharides
!Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M.,
!Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for
!hexopyranose monosaccharides," Journal of Computational Chemistry, 29:
!2543-2564, 2008. PMID: 18470966

! linear sugars, sugar alcohols, and inositol
!Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive
!All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates
!and Inositol," Journal of Chemical Theory and Computation, 5:
!1315-1327, 2009, DOI: 10.1021/ct9000608.

! hexopyranose glycosidic linkages
!Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr.,
!A. D. "Additive Empirical CHARMM Force Field for glycosyl linked
!hexopyranoses," Journal of Chemical Theory and Computation, 5,
!2353-2370, 2009, DOI: 10.1021/ct900242e

! furanose monosaccharides
!Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. 
!"CHARMM Additive All-Atom Force Field for Aldopentofuranose 
! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. 
! 113:12466-76, 2009, PMID: 19694450

! glycosidic linkages involving furanoses
!Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom
!Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses,"
!Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956

! carbohydrate derivatives and glycosidic linkages for glycoproteins
!Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.;
!Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D.,
!"CHARMM additive all-atom force field for carbohydrate derivatives and its
!utility in polysaccharide and carbohydrate-protein modeling,"
!Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180

!O-glycan linkages
!Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and
!Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked
!Glycopeptides,"
!The Journal of Physical Chemistry B 2011 115 (38), 11215-11229.

! Phosphates and sulfates
! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D.,
! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates"
! Journal of Chemical Theory and Computation 2012 8 (2), 759-776.


! adm:   Alex MacKerell
! sng:   Shannon Greene
! og:    Olgun Guvench
! erh:   Elizabeth Hatcher
! pram:  E. Prabhu Raman
! sai:   Sairam S. Mallajosyula

! tip3p water
!MASS     1 HCTIP3   1.00800  H ! TIP3P water hydrogen
!MASS     2 OCTIP3  15.99940  O ! TIP3P water oxygen
! C6H12O6 pyranose monosaccharide atom types
MASS   171 CC301   12.01100  C ! aliphatic C, no H's
MASS   172 CC311   12.01100  C ! generic acyclic CH carbon
MASS   173 CC312   12.01100  C ! CH carbon in linear polyols
MASS   174 CC3161  12.01100  C ! C2, C3, C4 CH bound to OH
MASS   175 CC3162  12.01100  C ! C1 (anomeric) CH bound to OH
MASS   176 CC3163  12.01100  C ! C5 CH bound to exocylic CH2OH
MASS   177 CC321   12.01100  C ! generic acyclic CH2 carbon (hexopyranose C6)
MASS   178 CC322   12.01100  C ! CH2 carbon in linear polyols erh
MASS   179 CC3263  12.01100  C ! C5 in xylose
MASS   180 CC331   12.01100  C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT)
MASS   181 CC2O1   12.01100  C ! sp2 carbon in amides, aldoses
MASS   182 CC2O2   12.01100  C ! sp2 carbon in carboxylates
MASS   183 CC2O3   12.01100  C ! sp2 carbon in acetone, ketoses
MASS   184 CC2O4   12.01100  C ! c22 CD
MASS   185 HCA1     1.00800  H ! aliphatic proton, CH
MASS   186 HCA2     1.00800  H ! aliphatic proton, CH2
MASS   187 HCA3     1.00800  H ! aliphatic proton, CH3
MASS   188 HCP1     1.00800  H ! polar H
MASS   189 HCR1     1.00800  H ! c22 HR1
MASS   191 OC311   15.99940  O ! hydroxyl oxygen
MASS   192 OC3C61  15.99940  O ! ether in six membered ring
MASS   193 OC301   15.99940  O ! generic linear ether
MASS   194 OC302   15.99940  O ! linear ether in 1-1 glycosidic linkage
MASS   195 OC2D1   15.99940  O ! sp2 oxygen in amides, aldoses
MASS   196 OC2D2   15.99940  O ! sp2 oxygen in carboxylates
MASS   197 OC2D3   15.99940  O ! sp2 oxygen in acetone, ketoses
MASS   198 OC2D4   15.99940  O ! par22 O
MASS   200 NC2D1   14.00700  N ! peptide, NMA, IPAA nitrogen (C=NHR)
! model compound atom types
MASS   201 CC321C  12.01100  C ! cyclohexane, thp CH2
MASS   202 HCA3M    1.00800  H ! alcohol aliphatic proton, CH3
MASS   203 HCP1M    1.00800  H ! EGLY hydroxyl H
MASS   204 OC311M  15.99940  O ! MEOH, ETOH, PRO2, EGLY hydroxyl O
MASS   205 CC321D  12.01100  C ! cyclohexane, thp CH2 model for 1-1 linkage
MASS   206 CC311C  12.01100  C ! patch C1 in model compound
MASS   207 CC311D  12.01100  C ! patch C1 in model compound
! THF atom types
MASS   208 OC3C5M  15.99940  O ! thf ring oxygen
MASS   209 CC322C  12.01100  C ! cyclopentane, thf CH2
MASS   210 HCA2C2   1.00800  H ! cyclopentane, thp aliphatic proton, CH2
MASS   211 CC312C  12.01100  C ! tf2m CH1
MASS   212 HCA1C2   1.00800  H ! tf2m aliphatic proton, CH1
! Furanose atom types; erh 10/24/07
MASS   213 OC3C51  15.99940  O ! furan ring oxygen
MASS   214 CC3152  12.01100  C ! furan ring carbon
MASS   215 CC3153  12.01100  C ! furan ring carbon
MASS   216 CC3251  12.01100  C ! furan ring carbon; C2 deoxy
MASS   217 CC3151  12.01100  C ! furan ring carbon
MASS   218 CC3051  12.01100  C ! furan ring carbon; C2 fructose
! pyranose derivatives
MASS   219 CC3062  12.01100  C ! C2 on NE5AC
MASS   220 CC3261  12.01100  C ! C3 on NE5AC
!dummy atom
!MASS    99 DUM      1.00800   H ! dummy atom

!Added by sai for modelling phosphate
MASS   221 OC312   15.99940  O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf
MASS   222 OC30P   15.99940  O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf
MASS   223 OC2DP   15.99940  O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf
MASS   224 PC      30.974000 P ! phosphorus || PL in top_all27_lipid.rtf
MASS   225 SC      32.060000 S ! Sulfate sulfur

!pram, furanosyl linkages
MASS   226 CC312D  12.01100  C ! from CC322C; THF anomeric carbon
MASS   227 OC303   15.99940  O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage

!ions
!MASS   111 SOD  22.989770 NA ! Sodium Ion
!MASS   112 CAL  40.080000 CA ! Calcium Ion

AUTOGENERATE angles dihedrals
! DEFAults for patching FIRSt and LAST residues
DEFA FIRS NONE LAST NONE

RESI AGLC           0.000  ! 4C1 alpha-D-glucose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4077  108.33 -123.34  103.67   1.1200
IC   O1   O5  *C1   C2     1.4077  108.39 -119.83  112.62   1.5516
IC   O2   C3  *C2   H2     1.4293  114.98 -108.39  100.80   1.0662
IC   O2   C1  *C2   C3     1.4293  117.26 -138.07  113.63   1.4880
IC   O3   C4  *C3   H3     1.4122  110.86  120.36  107.49   1.1219
IC   O3   C2  *C3   C4     1.4122  109.00  121.20  109.13   1.5315
IC   O4   C5  *C4   H4     1.4206  109.25 -124.20  109.65   1.1311
IC   O4   C3  *C4   C5     1.4206  103.58 -118.81  114.40   1.5087
IC   C6   O5  *C5   H5     1.4718  112.19  113.05  108.36   1.1212
IC   C6   C4  *C5   O5     1.4718  112.04  128.71  113.93   1.4175
IC   O6  H62  *C6  H61     1.3851  111.30 -112.76  100.96   1.1590
IC   O6   C5  *C6  H62     1.3851  110.28 -128.49  116.95   1.1067
IC   O5   C1   C2   C3     1.4351  112.62   51.83  113.63   1.4880
IC   C1   C2   C3   C4     1.5516  113.63  -48.48  109.13   1.5315
IC   C2   C3   C4   C5     1.4880  109.13   47.85  114.40   1.5087
IC   C3   C4   C5   O5     1.5315  114.40  -49.84  113.93   1.4175
IC   C4   C5   O5   C1     1.5087  113.93   51.43  114.13   1.4351
IC   C5   O5   C1   C2     1.4175  114.13  -51.82  112.62   1.5516
IC   C4   C5   C6   O6     1.5087  112.04 -173.06  110.28   1.3851
IC   O5   C1   O1  HO1     1.4351  108.39   47.62  101.41   0.9789
IC   C1   C2   O2  HO2     1.5516  117.26  -50.05  114.32   0.9181
IC   C2   C3   O3  HO3     1.4880  109.00  -28.48  103.99   0.9971
IC   C3   C4   O4  HO4     1.5315  103.58   55.55  110.36   0.9685
IC   C5   C6   O6  HO6     1.4718  110.28 -101.06  108.67   0.9667
PATC FIRS NONE LAST NONE

RESI BGLC           0.000  ! 4C1 beta-D-glucose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3899  110.90  120.10  104.58   1.0836
IC   O1   O5  *C1   C2     1.3899  108.62  122.10  110.88   1.5316
IC   O2   C3  *C2   H2     1.4594  108.12 -118.78  111.06   1.1375
IC   O2   C1  *C2   C3     1.4594  115.65 -125.60  113.28   1.4983
IC   O3   C4  *C3   H3     1.4071  113.48  122.06  103.39   1.0895
IC   O3   C2  *C3   C4     1.4071  108.48  124.18  109.26   1.5497
IC   O4   C5  *C4   H4     1.3940  111.12 -110.35  108.66   1.0857
IC   O4   C3  *C4   C5     1.3940  112.77 -129.39  115.62   1.5530
IC   C6   O5  *C5   H5     1.5597  111.17  120.85  110.98   1.1092
IC   C6   C4  *C5   O5     1.5597  109.90  122.92  110.30   1.4512
IC   O6   H62 *C6   H61    1.4589  116.11 -112.93  103.57   1.1467
IC   O6   C5  *C6   H62    1.4589  109.41 -135.95  118.22   1.0853
IC   O5   C1   C2   C3     1.4620  110.88   57.82  113.28   1.4983
IC   C1   C2   C3   C4     1.5316  113.28  -48.40  109.26   1.5497
IC   C2   C3   C4   C5     1.4983  109.26   45.07  115.62   1.5530
IC   C3   C4   C5   O5     1.5497  115.62  -49.19  110.30   1.4512
IC   C4   C5   O5   C1     1.5530  110.30   56.36  112.12   1.4620
IC   C5   O5   C1   C2     1.4512  112.12  -61.39  110.88   1.5316
IC   C4   C5   C6   O6     1.5530  109.90 -177.46  109.41   1.4589
IC   O5   C1   O1   HO1    1.4620  108.62   72.25  106.48   0.9328
IC   C1   C2   O2   HO2    1.5316  115.65  135.41  116.81   0.9527
IC   C2   C3   O3   HO3    1.4983  108.48  -71.46  120.86   0.9441
IC   C3   C4   O4   HO4    1.5497  112.77   47.45  109.31   0.9911
IC   C5   C6   O6   HO6    1.5597  109.41  -54.60  118.82   0.95210
PATC  FIRS NONE LAST NONE

RESI AALT           0.000  ! 4C1 alpha-D-altrose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ /     HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4059  109.84 -116.86  107.03   1.0749
IC   O1   O5  *C1   C2     1.4059  106.65 -124.27  118.28   1.5314
IC   O2   C3  *C2   H2     1.4540  106.08  123.94  116.41   1.0734
IC   O2   C1  *C2   C3     1.4540  108.11  116.16  111.37   1.4724
IC   O3   C4  *C3   H3     1.4262  116.38 -115.23  108.33   1.1702
IC   O3   C2  *C3   C4     1.4262  108.86 -129.67  111.42   1.4998
IC   O4   C5  *C4   H4     1.4250  108.92 -122.02  114.73   1.1508
IC   O4   C3  *C4   C5     1.4250  103.39 -116.89  111.54   1.4873
IC   C6   O5  *C5   H5     1.5191  108.29  117.76  108.02   1.1275
IC   C6   C4  *C5   O5     1.5191  112.49  120.64  109.76   1.4455
IC   O6   H62 *C6   H61    1.3863  101.25 -112.12  102.65   1.1299
IC   O6   C5  *C6   H62    1.3863  110.53 -110.40  108.93   1.1288
IC   O5   C1   C2   C3     1.4181  118.28   41.70  111.37   1.4724
IC   C1   C2   C3   C4     1.5314  111.37  -43.82  111.42   1.4998
IC   C2   C3   C4   C5     1.4724  111.42   56.21  111.54   1.4873
IC   C3   C4   C5   O5     1.4998  111.54  -61.84  109.76   1.4455
IC   C4   C5   O5   C1     1.4873  109.76   56.28  111.65   1.4181
IC   C5   O5   C1   C2     1.4455  111.65  -47.85  118.28   1.5314
IC   C4   C5   C6   O6     1.4873  112.49  178.99  110.53   1.3863
IC   O5   C1   O1   HO1    1.4181  106.65   56.46  100.91   0.9422
IC   C1   C2   O2   HO2    1.5314  108.11 -153.83  113.21   1.0131
IC   C2   C3   O3   HO3    1.4724  108.86  164.64  101.47   0.9893
IC   C3   C4   O4   HO4    1.4998  103.39 -131.59  111.45   0.9477
IC   C5   C6   O6   HO6    1.5191  110.53  -85.80  108.22   0.9698
PATC  FIRS NONE LAST NONE

RESI BALT           0.000  ! 4C1 beta-D-altrose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ /     HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4318  113.28  122.84  113.44   1.1912
IC   O1   O5  *C1   C2     1.4318   98.01  118.50  110.22   1.4937
IC   O2   C3  *C2   H2     1.4452  105.69  112.57  107.58   1.1287
IC   O2   C1  *C2   C3     1.4452  118.30  118.45  106.22   1.4707
IC   O3   C4  *C3   H3     1.4161  116.67 -116.77  107.70   1.1602
IC   O3   C2  *C3   C4     1.4161  109.34 -129.39  110.06   1.5310
IC   O4   C5  *C4   H4     1.4041  109.84 -121.00  103.00   1.1380
IC   O4   C3  *C4   C5     1.4041  106.00 -121.86  115.49   1.5108
IC   C6   O5  *C5   H5     1.4772  112.24  122.31  107.27   1.0848
IC   C6   C4  *C5   O5     1.4772  110.66  124.06  109.24   1.4004
IC   O6   H62 *C6   H61    1.4160  113.83 -126.41  115.87   1.1685
IC   O6   C5  *C6   H62    1.4160  108.88 -122.00  104.54   1.1002
IC   O5   C1   C2   C3     1.4644  110.22   65.02  106.22   1.4707
IC   C1   C2   C3   C4     1.4937  106.22  -56.25  110.06   1.5310
IC   C2   C3   C4   C5     1.4707  110.06   49.69  115.49   1.5108
IC   C3   C4   C5   O5     1.5310  115.49  -46.27  109.24   1.4004
IC   C4   C5   O5   C1     1.5108  109.24   53.35  112.97   1.4644
IC   C5   O5   C1   C2     1.4004  112.97  -65.99  110.22   1.4937
IC   C4   C5   C6   O6     1.5108  110.66 -172.71  108.88   1.4160
IC   O5   C1   O1   HO1    1.4644   98.01  -48.09  108.23   0.9538
IC   C1   C2   O2   HO2    1.4937  118.30  -74.78  103.83   0.9777
IC   C2   C3   O3   HO3    1.4707  109.34  106.07  116.48   0.9998
IC   C3   C4   O4   HO4    1.5310  106.00  -43.64  106.03   0.9690
IC   C5   C6   O6   HO6    1.4772  108.88 -129.43  110.69   0.9739
PATC  FIRS NONE LAST NONE

RESI AALL           0.000  ! 4C1 alpha-D-allose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ /         \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4098  110.83 -123.55  103.31   1.1208
IC   O1   O5  *C1   C2     1.4098  109.08 -122.35  110.92   1.5564
IC   O2   C3  *C2   H2     1.4479  114.09 -105.38  102.92   1.0648
IC   O2   C1  *C2   C3     1.4479  116.87 -135.18  112.80   1.4510
IC   O3   C4  *C3   H3     1.4756  113.82 -112.82  103.37   1.1328
IC   O3   C2  *C3   C4     1.4756  109.58 -126.87  111.42   1.5452
IC   O4   C5  *C4   H4     1.4147  111.32 -125.80  108.92   1.1328
IC   O4   C3  *C4   C5     1.4147  105.29 -121.63  112.88   1.5179
IC   C6   O5  *C5   H5     1.4813  111.46  111.89  106.04   1.1158
IC   C6   C4  *C5   O5     1.4813  113.62  129.33  114.16   1.4217
IC   O6  H62  *C6  H61     1.4254  104.77 -121.62  104.03   1.1216
IC   O6   C5  *C6  H62     1.4254  111.38 -121.22  118.00   1.1175
IC   O5   C1   C2   C3     1.4402  110.92   54.57  112.80   1.4510
IC   C1   C2   C3   C4     1.5564  112.80  -50.62  111.42   1.5452
IC   C2   C3   C4   C5     1.4510  111.42   46.53  112.88   1.5179
IC   C3   C4   C5   O5     1.5452  112.88  -46.19  114.16   1.4217
IC   C4   C5   O5   C1     1.5179  114.16   51.39  114.72   1.4402
IC   C5   O5   C1   C2     1.4217  114.72  -54.00  110.92   1.5564
IC   C4   C5   C6   O6     1.5179  113.62  -59.78  111.38   1.4254
IC   O5   C1   O1  HO1     1.4402  109.08   58.48  102.60   0.9806
IC   C1   C2   O2  HO2     1.5564  116.87 -119.27  106.08   0.9438
IC   C2   C3   O3  HO3     1.4510  109.58  -29.18  102.05   0.9525
IC   C3   C4   O4  HO4     1.5452  105.29  -22.81  109.42   0.9570
IC   C5   C6   O6  HO6     1.4813  111.38   63.12  111.98   0.9972
PATC FIRS NONE LAST NONE

RESI BALL           0.000  ! 4C1 beta-D-allose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ /         \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4195  111.04  124.25  111.51   1.1174
IC   O1   O5  *C1   C2     1.4195  102.62  117.00  107.12   1.4947
IC   O2   C3  *C2   H2     1.4041  113.70 -121.08  106.92   1.2090
IC   O2   C1  *C2   C3     1.4041  113.52 -125.56  106.07   1.5053
IC   O3   C4  *C3   H3     1.3756  114.59 -114.99  112.58   1.0991
IC   O3   C2  *C3   C4     1.3756  110.80 -130.25  113.12   1.4926
IC   O4   C5  *C4   H4     1.4086  116.22 -115.71  106.93   1.0762
IC   O4   C3  *C4   C5     1.4086  108.71 -128.79  110.69   1.5002
IC   C6   O5  *C5   H5     1.4986  113.17  117.77  109.71   1.1598
IC   C6   C4  *C5   O5     1.4986  111.00  125.30  108.99   1.4520
IC   O6   H62 *C6   H61    1.3973  108.34 -115.37  109.69   1.0887
IC   O6   C5  *C6   H62    1.3973  111.64 -118.40  107.03   1.1034
IC   O5   C1   C2   C3     1.3963  107.12   63.98  106.07   1.5053
IC   C1   C2   C3   C4     1.4947  106.07  -56.87  113.12   1.4926
IC   C2   C3   C4   C5     1.5053  113.12   50.62  110.69   1.5002
IC   C3   C4   C5   O5     1.4926  110.69  -49.08  108.99   1.4520
IC   C4   C5   O5   C1     1.5002  108.99   61.15  112.84   1.3963
IC   C5   O5   C1   C2     1.4520  112.84  -69.50  107.12   1.4947
IC   C4   C5   C6   O6     1.5002  111.00  -67.09  111.64   1.3973
IC   O5   C1   O1   HO1    1.3963  102.62  -59.81  110.50   0.9588
IC   C1   C2   O2   HO2    1.4947  113.52   75.20  110.55   0.9684
IC   C2   C3   O3   HO3    1.5053  110.80   54.33  102.92   0.9436
IC   C3   C4   O4   HO4    1.4926  108.71  -37.98  105.06   0.9792
IC   C5   C6   O6   HO6    1.4986  111.64   43.65  106.81   0.9783
PATC  FIRS NONE LAST NONE

RESI AGAL           0.000  ! 4C1 alpha-D-galactose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3865  108.93 -123.99  104.38   1.1081
IC   O1   O5  *C1   C2     1.3865  108.96 -118.67  108.85   1.5226
IC   O2   C3  *C2   H2     1.4411  111.34 -110.11  102.47   1.1187
IC   O2   C1  *C2   C3     1.4411  115.23 -135.16  118.19   1.4969
IC   O3   C4  *C3   H3     1.4266  109.02  118.09  104.61   1.1300
IC   O3   C2  *C3   C4     1.4266  116.32  123.96  109.32   1.5156
IC   O4   C5  *C4   H4     1.4233  107.75  119.05  111.86   1.0818
IC   O4   C3  *C4   C5     1.4233  111.62  121.16  112.36   1.4931
IC   C6   O5  *C5   H5     1.5325  113.82  109.66  108.87   1.1501
IC   C6   C4  *C5   O5     1.5325  115.44  135.15  114.56   1.4252
IC   O6  H62  *C6  H61     1.4421  111.00 -121.63  104.24   1.1078
IC   O6   C5  *C6  H62     1.4421  112.98 -123.79  108.85   1.1420
IC   O5   C1   C2   C3     1.4134  108.85   48.90  118.19   1.4969
IC   C1   C2   C3   C4     1.5226  118.19  -46.22  109.32   1.5156
IC   C2   C3   C4   C5     1.4969  109.32   44.65  112.36   1.4931
IC   C3   C4   C5   O5     1.5156  112.36  -50.65  114.56   1.4252
IC   C4   C5   O5   C1     1.4931  114.56   55.65  115.64   1.4134
IC   C5   O5   C1   C2     1.4252  115.64  -51.39  108.85   1.5226
IC   C4   C5   C6   O6     1.4931  115.44   65.25  112.98   1.4421
IC   O5   C1   O1  HO1     1.4134  108.96   63.08  109.87   0.9758
IC   C1   C2   O2  HO2     1.5226  115.23  -42.41  115.36   0.9113
IC   C2   C3   O3  HO3     1.4969  116.32  -21.70  115.24   0.9926
IC   C3   C4   O4  HO4     1.5156  111.62  -23.31  104.57   0.9949
IC   C5   C6   O6  HO6     1.5325  112.98  -45.14  110.63   0.9762
PATC FIRS NONE LAST NONE

RESI BGAL           0.000  ! 4C1 beta-D-galactose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3474  106.42  116.51  115.09   1.1438
IC   O1   O5  *C1   C2     1.3474  104.56  115.77  113.93   1.5410
IC   O2   C3  *C2   H2     1.4631  108.10 -121.28  108.50   1.1329
IC   O2   C1  *C2   C3     1.4631  114.38 -122.04  110.23   1.4726
IC   O3   C4  *C3   H3     1.4614  112.11  123.20  113.19   1.1731
IC   O3   C2  *C3   C4     1.4614  110.41  123.80  109.34   1.5276
IC   O4   C5  *C4   H4     1.4408  117.10  124.69  105.11   1.1036
IC   O4   C3  *C4   C5     1.4408  108.63  126.45  105.69   1.5707
IC   C6   O5  *C5   H5     1.5525  105.55  121.59  108.44   1.0948
IC   C6   C4  *C5   O5     1.5525  109.96  114.62  107.87   1.4748
IC   O6   H62 *C6   H61    1.4039  115.08 -121.25  107.51   1.1562
IC   O6   C5  *C6   H62    1.4039  111.39 -123.55  102.46   1.1003
IC   O5   C1   C2   C3     1.3914  113.93   52.67  110.23   1.4726
IC   C1   C2   C3   C4     1.5410  110.23  -56.55  109.34   1.5276
IC   C2   C3   C4   C5     1.4726  109.34   62.95  105.69   1.5707
IC   C3   C4   C5   O5     1.5276  105.69  -63.57  107.87   1.4748
IC   C4   C5   O5   C1     1.5707  107.87   61.04  112.05   1.3914
IC   C5   O5   C1   C2     1.4748  112.05  -55.18  113.93   1.5410
IC   C4   C5   C6   O6     1.5707  109.96   47.46  111.39   1.4039
IC   O5   C1   O1   HO1    1.3914  104.56   47.03  104.25   0.9837
IC   C1   C2   O2   HO2    1.5410  114.38   86.78  105.57   0.9458
IC   C2   C3   O3   HO3    1.4726  110.41  -41.42  104.34   0.9789
IC   C3   C4   O4   HO4    1.5276  108.63  -53.94  107.01   0.9519
IC   C5   C6   O6   HO6    1.5525  111.39  -11.52  102.88   0.9548
PATC  FIRS NONE LAST NONE

RESI AGUL           0.000  ! 4C1 alpha-D-gulose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ /         \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    OH1-H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3730  109.13 -114.32  110.17   1.0759
IC   O1   O5  *C1   C2     1.3730  110.11 -124.26  115.65   1.5446
IC   O2   C3  *C2   H2     1.4253  116.11 -117.13  110.47   1.1056
IC   O2   C1  *C2   C3     1.4253  116.42 -134.99  110.24   1.4821
IC   O3   C4  *C3   H3     1.4366  112.23 -118.25  111.07   1.1689
IC   O3   C2  *C3   C4     1.4366  110.15 -125.94  112.38   1.4818
IC   O4   C5  *C4   H4     1.4291  112.18  115.14  108.47   1.1681
IC   O4   C3  *C4   C5     1.4291  107.17  123.89  112.71   1.4952
IC   C6   O5  *C5   H5     1.5584  110.62  116.21  108.29   1.1257
IC   C6   C4  *C5   O5     1.5584  110.85  124.27  112.26   1.4186
IC   O6  H62  *C6  H61     1.3799  102.93 -113.47  106.66   1.1307
IC   O6   C5  *C6  H62     1.3799  111.99 -112.02  106.89   1.1210
IC   O5   C1   C2   C3     1.4591  115.65   47.62  110.24   1.4821
IC   C1   C2   C3   C4     1.5446  110.24  -46.69  112.38   1.4818
IC   C2   C3   C4   C5     1.4821  112.38   52.71  112.71   1.4952
IC   C3   C4   C5   O5     1.4818  112.71  -57.13  112.26   1.4186
IC   C4   C5   O5   C1     1.4952  112.26   55.40  110.94   1.4591
IC   C5   O5   C1   C2     1.4186  110.94  -52.14  115.65   1.5446
IC   C4   C5   C6   O6     1.4952  110.85 -166.43  111.99   1.3799
IC   O5   C1   O1  HO1     1.4591  110.11  -74.56  109.17   0.9540
IC   C1   C2   O2  HO2     1.5446  116.42  -66.49  108.06   0.9292
IC   C2   C3   O3  HO3     1.4821  110.15  105.79  106.12   0.9949
IC   C3   C4   O4  HO4     1.4818  107.17   79.28  112.61   0.9495
IC   C5   C6   O6  HO6     1.5584  111.99  -91.22  109.74   0.9787
PATC FIRS NONE LAST NONE

RESI BGUL           0.000  ! 4C1 beta-D-gulose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ /         \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3825  109.34  125.34  110.63   1.1765
IC   O1   O5  *C1   C2     1.3825  105.20  119.53  113.55   1.5176
IC   O2   C3  *C2   H2     1.4360  113.17 -113.77  111.02   1.1213
IC   O2   C1  *C2   C3     1.4360  116.61 -130.62  110.04   1.5067
IC   O3   C4  *C3   H3     1.4253  112.90 -120.39  107.67   1.1673
IC   O3   C2  *C3   C4     1.4253  109.69 -125.40  110.93   1.5032
IC   O4   C5  *C4   H4     1.3908  113.46  123.34  110.19   1.1566
IC   O4   C3  *C4   C5     1.3908  108.13  124.77  110.57   1.4791
IC   C6   O5  *C5   H5     1.5276  112.58  118.28  105.66   1.1232
IC   C6   C4  *C5   O5     1.5276  110.58  124.45  109.25   1.4518
IC   O6   H62 *C6   H61    1.3660  102.24 -115.00  103.17   1.1275
IC   O6   C5  *C6   H62    1.3660  111.24 -112.09  109.18   1.1265
IC   O5   C1   C2   C3     1.4490  113.55   50.27  110.04   1.5067
IC   C1   C2   C3   C4     1.5176  110.04  -50.09  110.93   1.5032
IC   C2   C3   C4   C5     1.5067  110.93   57.08  110.57   1.4791
IC   C3   C4   C5   O5     1.5032  110.57  -61.38  109.25   1.4518
IC   C4   C5   O5   C1     1.4791  109.25   60.60  111.35   1.4490
IC   C5   O5   C1   C2     1.4518  111.35  -56.04  113.55   1.5176
IC   C4   C5   C6   O6     1.4791  110.58 -176.59  111.24   1.3660
IC   O5   C1   O1   HO1    1.4490  105.20  171.60  108.75   0.9716
IC   C1   C2   O2   HO2    1.5176  116.61 -127.96  107.98   0.9472
IC   C2   C3   O3   HO3    1.5067  109.69  130.39  105.07   1.0055
IC   C3   C4   O4   HO4    1.5032  108.13   82.45  111.30   0.9602
IC   C5   C6   O6   HO6    1.5276  111.24  -97.14  109.20   0.9823
PATC  FIRS NONE LAST NONE

RESI AIDO           0.000  ! 4C1 alpha-D-idose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ /     HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4030  110.70 -118.01  108.88   1.1054
IC   O1   O5  *C1   C2     1.4030  109.49 -123.53  112.49   1.5064
IC   O2   C3  *C2   H2     1.4727  106.55  115.47  118.67   1.1042
IC   O2   C1  *C2   C3     1.4727  114.02  119.04  109.20   1.5200
IC   O3   C4  *C3   H3     1.3943  115.01 -112.29  105.01   1.1238
IC   O3   C2  *C3   C4     1.3943  110.14 -129.45  112.14   1.4804
IC   O4   C5  *C4   H4     1.3892  107.94  119.64  111.65   1.0936
IC   O4   C3  *C4   C5     1.3892  112.33  120.17  109.88   1.5085
IC   C6   O5  *C5   H5     1.4888  112.14  120.03  112.38   1.1256
IC   C6   C4  *C5   O5     1.4888  110.66  126.55  112.81   1.4342
IC   O6  H62  *C6  H61     1.4374  107.23 -124.60  117.65   1.1136
IC   O6   C5  *C6  H62     1.4374  109.49 -113.02  101.29   1.1194
IC   O5   C1   C2   C3     1.3559  112.49   54.93  109.20   1.5200
IC   C1   C2   C3   C4     1.5064  109.20  -52.86  112.14   1.4804
IC   C2   C3   C4   C5     1.5200  112.14   51.12  109.88   1.5085
IC   C3   C4   C5   O5     1.4804  109.88  -50.48  112.81   1.4342
IC   C4   C5   O5   C1     1.5085  112.81   54.91  114.73   1.3559
IC   C5   O5   C1   C2     1.4342  114.73  -57.05  112.49   1.5064
IC   C4   C5   C6   O6     1.5085  110.66 -162.82  109.49   1.4374
IC   O5   C1   O1  HO1     1.3559  109.49   56.20  106.74   0.9610
IC   C1   C2   O2  HO2     1.5064  114.02 -149.77  114.21   1.0133
IC   C2   C3   O3  HO3     1.5200  110.14  -41.24  109.63   0.9224
IC   C3   C4   O4  HO4     1.4804  112.33   55.76  112.56   0.9964
IC   C5   C6   O6  HO6     1.4888  109.49 -121.61  102.80   0.9533
PATC FIRS NONE LAST NONE


RESI BIDO           0.000  ! 4C1 beta-D-idose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ /     HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3628  112.08  120.79  108.00   1.1750
IC   O1   O5  *C1   C2     1.3628  106.67  125.22  115.43   1.5202
IC   O2   C3  *C2   H2     1.4093  107.12  113.85  108.43   1.1113
IC   O2   C1  *C2   C3     1.4093  114.99  119.35  107.74   1.5055
IC   O3   C4  *C3   H3     1.4194  112.06 -119.21  105.92   1.1298
IC   O3   C2  *C3   C4     1.4194  109.82 -123.13  109.02   1.5258
IC   O4   C5  *C4   H4     1.3936  112.11  114.28  108.15   1.0879
IC   O4   C3  *C4   C5     1.3936  107.61  126.57  116.15   1.4852
IC   C6   O5  *C5   H5     1.4598  110.36  116.44  107.74   1.1268
IC   C6   C4  *C5   O5     1.4598  114.14  127.04  112.82   1.4371
IC   O6   H62 *C6   H61    1.3728  112.75 -114.37  102.31   1.1593
IC   O6   C5  *C6   H62    1.3728  111.22 -129.49  114.76   1.1023
IC   O5   C1   C2   C3     1.4409  115.43   58.58  107.74   1.5055
IC   C1   C2   C3   C4     1.5202  107.74  -52.96  109.02   1.5258
IC   C2   C3   C4   C5     1.5055  109.02   51.16  116.15   1.4852
IC   C3   C4   C5   O5     1.5258  116.15  -47.54  112.82   1.4371
IC   C4   C5   O5   C1     1.4852  112.82   47.40  112.38   1.4409
IC   C5   O5   C1   C2     1.4371  112.38  -55.49  115.43   1.5202
IC   C4   C5   C6   O6     1.4852  114.14 -162.57  111.22   1.3728
IC   O5   C1   O1   HO1    1.4409  106.67  -44.97  112.65   0.9677
IC   C1   C2   O2   HO2    1.5202  114.99  -80.74  113.28   0.9808
IC   C2   C3   O3   HO3    1.5055  109.82  106.91  109.96   0.9958
IC   C3   C4   O4   HO4    1.5258  107.61   51.84   98.03   0.9995
IC   C5   C6   O6   HO6    1.4598  111.22 -138.12  110.40   0.9879
PATC  FIRS NONE LAST NONE


RESI AMAN           0.000  ! 4C1 alpha-D-mannose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3 HO2 \  /
GROU                       !               C4 |    |   C1
ATOM C2   CC3161    0.140  !              / \ O3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3975  110.50 -118.09  109.89   1.1050
IC   O1   O5  *C1   C2     1.3975  108.93 -123.71  113.70   1.4876
IC   O2   C3  *C2   H2     1.4750  107.62  114.46  115.21   1.1022
IC   O2   C1  *C2   C3     1.4750  114.83  120.80  109.00   1.5586
IC   O3   C4  *C3   H3     1.4261  109.30  119.59  108.95   1.1150
IC   O3   C2  *C3   C4     1.4261  109.19  118.55  107.65   1.5049
IC   O4   C5  *C4   H4     1.3887  107.72 -127.19  110.85   1.1254
IC   O4   C3  *C4   C5     1.3887  108.42 -117.81  110.46   1.5035
IC   C6   O5  *C5   H5     1.4825  112.02  117.79  109.03   1.1288
IC   C6   C4  *C5   O5     1.4825  112.70  127.52  112.13   1.4375
IC   O6  H62  *C6  H61     1.4292  107.96 -123.56  113.24   1.1140
IC   O6   C5  *C6  H62     1.4292  109.39 -114.45  102.63   1.1098
IC   O5   C1   C2   C3     1.3632  113.70   56.64  109.00   1.5586
IC   C1   C2   C3   C4     1.4876  109.00  -56.11  107.65   1.5049
IC   C2   C3   C4   C5     1.5586  107.65   55.76  110.46   1.5035
IC   C3   C4   C5   O5     1.5049  110.46  -54.16  112.13   1.4375
IC   C4   C5   O5   C1     1.5035  112.13   53.40  114.61   1.3632
IC   C5   O5   C1   C2     1.4375  114.61  -55.52  113.70   1.4876
IC   C4   C5   C6   O6     1.5035  112.70 -173.75  109.39   1.4292
IC   O5   C1   O1  HO1     1.3632  108.93   53.42  107.62   0.9615
IC   C1   C2   O2  HO2     1.4876  114.83 -137.09  114.41   1.0113
IC   C2   C3   O3  HO3     1.5586  109.19   60.11  113.74   0.9944
IC   C3   C4   O4  HO4     1.5049  108.42   42.16  103.57   0.9552
IC   C5   C6   O6  HO6     1.4825  109.39  -84.75  103.86   0.9396
PATC FIRS NONE LAST NONE


RESI BMAN           0.000  ! 4C1 beta-D-mannose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3 HO2 \  /
GROU                       !               C4 |    |   C1
ATOM C2   CC3161    0.140  !              / \ O3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4147  114.01  123.87  115.47   1.1241
IC   O1   O5  *C1   C2     1.4147  102.76  121.94  110.36   1.5194
IC   O2   C3  *C2   H2     1.4714  110.16  123.24  108.47   1.1051
IC   O2   C1  *C2   C3     1.4714  114.57  122.69  107.36   1.5071
IC   O3   C4  *C3   H3     1.3878  111.68  114.99  113.62   1.1108
IC   O3   C2  *C3   C4     1.3878  109.74  124.46  111.76   1.5071
IC   O4   C5  *C4   H4     1.3992  108.74 -119.41  104.60   1.1086
IC   O4   C3  *C4   C5     1.3992  114.29 -123.16  110.67   1.5450
IC   C6   O5  *C5   H5     1.5345  108.55  116.69  108.96   1.0801
IC   C6   C4  *C5   O5     1.5345  111.73  122.98  113.28   1.4134
IC   O6   H62 *C6   H61    1.4228  107.34 -116.56  114.05   1.1041
IC   O6   C5  *C6   H62    1.4228  116.50 -120.25  107.28   1.1156
IC   O5   C1   C2   C3     1.4381  110.36   63.05  107.36   1.5071
IC   C1   C2   C3   C4     1.5194  107.36  -55.99  111.76   1.5071
IC   C2   C3   C4   C5     1.5071  111.76   49.25  110.67   1.5450
IC   C3   C4   C5   O5     1.5071  110.67  -49.18  113.28   1.4134
IC   C4   C5   O5   C1     1.5450  113.28   56.65  110.70   1.4381
IC   C5   O5   C1   C2     1.4134  110.70  -64.29  110.36   1.5194
IC   C4   C5   C6   O6     1.5450  111.73 -168.80  116.50   1.4228
IC   O5   C1   O1   HO1    1.4381  102.76  -14.89  110.00   0.9891
IC   C1   C2   O2   HO2    1.5194  114.57  -31.81  104.69   0.9864
IC   C2   C3   O3   HO3    1.5071  109.74   46.67  101.47   0.9688
IC   C3   C4   O4   HO4    1.5071  114.29   42.72  117.62   0.9726
IC   C5   C6   O6   HO6    1.5345  116.50  -62.83  105.97   0.9733
PATC  FIRS NONE LAST NONE


RESI ATAL           0.000  ! 4C1 alpha-D-talose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3 HO2 \  /
GROU                       !               C4 |    |   C1
ATOM C2   CC3161    0.140  !              / \ O3   O2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4221  107.55 -121.04  103.18   1.1260
IC   O1   O5  *C1   C2     1.4221  108.10 -120.96  116.21   1.5424
IC   O2   C3  *C2   H2     1.4492  108.99  111.12  111.71   1.1130
IC   O2   C1  *C2   C3     1.4492  110.19  121.38  111.84   1.4843
IC   O3   C4  *C3   H3     1.4110  114.05  118.54  103.93   1.1185
IC   O3   C2  *C3   C4     1.4110  111.20  126.43  108.81   1.5416
IC   O4   C5  *C4   H4     1.3621  111.29  117.93  107.00   1.0823
IC   O4   C3  *C4   C5     1.3621  110.03  125.60  113.70   1.5072
IC   C6   O5  *C5   H5     1.5017  109.27  111.35  106.33   1.1114
IC   C6   C4  *C5   O5     1.5017  116.34  129.67  115.09   1.4356
IC   O6  H62  *C6  H61     1.4386  106.14 -124.99  106.59   1.1207
IC   O6   C5  *C6  H62     1.4386  110.98 -119.80  114.03   1.1369
IC   O5   C1   C2   C3     1.4303  116.21   51.66  111.84   1.4843
IC   C1   C2   C3   C4     1.5424  111.84  -50.94  108.81   1.5416
IC   C2   C3   C4   C5     1.4843  108.81   51.41  113.70   1.5072
IC   C3   C4   C5   O5     1.5416  113.70  -49.51  115.09   1.4356
IC   C4   C5   O5   C1     1.5072  115.09   46.15  113.29   1.4303
IC   C5   O5   C1   C2     1.4356  113.29  -47.30  116.21   1.5424
IC   C4   C5   C6   O6     1.5072  116.34   63.06  110.98   1.4386
IC   O5   C1   O1  HO1     1.4303  108.10   62.34  103.18   0.9787
IC   C1   C2   O2  HO2     1.5424  110.19   97.32  103.39   0.9815
IC   C2   C3   O3  HO3     1.4843  111.20   60.87  105.69   0.9861
IC   C3   C4   O4  HO4     1.5416  110.03  150.82  103.42   0.9772
IC   C5   C6   O6  HO6     1.5017  110.98   78.75  112.42   0.9516
PATC FIRS NONE LAST NONE


RESI BTAL           0.000  ! 4C1 beta-D-talose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3 HO2 \  /
GROU                       !               C4 |    |   C1
ATOM C2   CC3161    0.140  !              / \ O3   O2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3889  106.87  117.83  101.80   1.1309
IC   O1   O5  *C1   C2     1.3889  112.84  124.25  116.58   1.5618
IC   O2   C3  *C2   H2     1.4489  109.20  113.88  114.91   1.1114
IC   O2   C1  *C2   C3     1.4489  112.96  121.77  109.28   1.5591
IC   O3   C4  *C3   H3     1.4529  113.77  116.04  109.93   1.1125
IC   O3   C2  *C3   C4     1.4529  112.93  125.64  106.60   1.5550
IC   O4   C5  *C4   H4     1.4470  115.26  126.65  112.14   1.0859
IC   O4   C3  *C4   C5     1.4470  108.47  129.11  113.03   1.6431
IC   C6   O5  *C5   H5     1.5283  109.17  120.52  109.23   1.1154
IC   C6   C4  *C5   O5     1.5283  113.70  121.95  108.88   1.4584
IC   O6   H62 *C6   H61    1.4345  107.01 -118.66  112.81   1.1184
IC   O6   C5  *C6   H62    1.4345  113.18 -117.75  107.19   1.0553
IC   O5   C1   C2   C3     1.4104  116.58   57.36  109.28   1.5591
IC   C1   C2   C3   C4     1.5618  109.28  -53.96  106.60   1.5550
IC   C2   C3   C4   C5     1.5591  106.60   55.67  113.03   1.6431
IC   C3   C4   C5   O5     1.5550  113.03  -54.67  108.88   1.4584
IC   C4   C5   O5   C1     1.6431  108.88   52.47  113.48   1.4104
IC   C5   O5   C1   C2     1.4584  113.48  -57.26  116.58   1.5618
IC   C4   C5   C6   O6     1.6431  113.70   53.91  113.18   1.4345
IC   O5   C1   O1   HO1    1.4104  112.84   72.22  102.95   0.9977
IC   C1   C2   O2   HO2    1.5618  112.96   75.45  111.93   0.9813
IC   C2   C3   O3   HO3    1.5591  112.93   50.13  113.60   0.9452
IC   C3   C4   O4   HO4    1.5550  108.47  171.51  110.20   0.9652
IC   C5   C6   O6   HO6    1.5283  113.18   80.67  113.04   0.9869
PATC  FIRS NONE LAST NONE

! hexopyranose analogs

RESI AXYL           0.000  ! alpha-D-xylose (a-glucose w/o exocyclic moiety) og
                           ! 
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                 H52
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3263    0.020  !              H51-C5---O5
ATOM H51  HCA2      0.090  !            H4   /       \    H1
ATOM H52  HCA2      0.090  !              \ / HO3     \  /
ATOM O5   OC3C61   -0.400  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51       C5   H52       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82 -120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00 -118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   H52  O5  *C5   H51    1.0900  105.42  117.88  109.66   1.0926
IC   H52  C4  *C5   O5     1.0900  112.84  117.26  109.77   1.4384
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
PATC FIRS NONE LAST NONE

RESI BXYL           0.000  ! beta-D-xylose (b-glucose w/o exocyclic moiety) og
                           !
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                 H52
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3263    0.020  !              H51-C5---O5
ATOM H51  HCA2      0.090  !            H4   /       \    O1-HO1
ATOM H52  HCA2      0.090  !              \ / HO3     \  /
ATOM O5   OC3C61   -0.400  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    H1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51       C5   H52       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82  120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00  118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   H52  O5  *C5   H51    1.0900  105.42  117.88  109.66   1.0926
IC   H52  C4  *C5   O5     1.0900  112.84  117.26  109.77   1.4384
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
PATC FIRS NONE LAST NONE

RESI AFUC           0.000  ! alpha-L-fucose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  H5
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !                  C5---O5
ATOM H5   HCA1      0.090  !            H4   /|      \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / C6  HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !        n.b.: H61, H62, and H63 are attached to C6
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC331    -0.270
ATOM H61  HCA3      0.090
ATOM H62  HCA3      0.090
ATOM H63  HCA3      0.090
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   H63       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82  120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00  118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99  116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74  123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  108.29 -120.00  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19 -120.00  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  108.82 -120.00  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -120.00  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42 -117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84 -117.26  109.77   1.4384
IC   H63  H62 *C6   H61    1.0900  111.42  118.10  108.62   1.0873
IC   H63  C5  *C6   H62    1.0900  111.44  123.18  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32  -53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04   54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08  -57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83   58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77  -59.84  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27   57.30  111.32   1.5218
IC   C4   C5   C6   H63    1.5171  112.84  -60.00  111.44   1.0900
IC   O5   C1   O1   HO1    1.4059  113.00  -60.00  108.04   0.9634
IC   C1   C2   O2   HO2    1.5218  111.74   60.00  105.37   0.9665
IC   C2   C3   O3   HO3    1.5167  111.19   60.00  106.26   0.9641
IC   C3   C4   O4   HO4    1.5102  111.43   60.00  105.89   0.9645
PATC  FIRS NONE LAST NONE

RESI BFUC           0.000  ! beta-L-fucose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  H5
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !                  C5---O5
ATOM H5   HCA1      0.090  !            H4   /|      \    H1
ATOM O5   OC3C61   -0.400  !              \ / C6  HO2 \  /
GROU                       !               C4      |   C1
ATOM C2   CC3161    0.140  !              / \ H3   O2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   H2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !        n.b.: H61, H62, and H63 are attached to C6
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC331    -0.270
ATOM H61  HCA3      0.090
ATOM H62  HCA3      0.090
ATOM H63  HCA3      0.090
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   H63       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82 -120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00 -118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99  116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74  123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  108.29 -120.00  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19 -120.00  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  108.82 -120.00  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -120.00  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42 -117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84 -117.26  109.77   1.4384
IC   H63  H62 *C6   H61    1.0900  111.42  118.10  108.62   1.0873
IC   H63  C5  *C6   H62    1.0900  111.44  123.18  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32  -53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04   54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08  -57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83   58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77  -59.84  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27   57.30  111.32   1.5218
IC   C4   C5   C6   H63    1.5171  112.84  -60.00  111.44   1.0900
IC   O5   C1   O1   HO1    1.4059  113.00  -60.00  108.04   0.9634
IC   C1   C2   O2   HO2    1.5218  111.74   60.00  105.37   0.9665
IC   C2   C3   O3   HO3    1.5167  111.19   60.00  106.26   0.9641
IC   C3   C4   O4   HO4    1.5102  111.43   60.00  105.89   0.9645
PATC  FIRS NONE LAST NONE


RESI ARHM           0.000  ! alpha-L-rhamnose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  H5
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !                  C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /|      \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / C6      \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !        n.b.: H61, H62, and H63 are attached to C6
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC331    -0.270
ATOM H61  HCA3      0.090
ATOM H62  HCA3      0.090
ATOM H63  HCA3      0.090
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   H63       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3944  113.12  113.32  113.54   1.0931
IC   O1   O5  *C1   C2     1.3944  105.17  121.89  109.59   1.4844
IC   O2   C3  *C2   H2     1.4612  106.71 -126.02  112.57   1.1816
IC   O2   C1  *C2   C3     1.4612  109.67 -117.56  110.83   1.4609
IC   O3   C4  *C3   H3     1.4249  115.14 -115.25  103.02   1.1148
IC   O3   C2  *C3   C4     1.4249  110.80 -128.44  109.99   1.5307
IC   O4   C5  *C4   H4     1.4184  113.92  119.20  107.62   1.0892
IC   O4   C3  *C4   C5     1.4184  109.75  125.32  108.89   1.5190
IC   C6   O5  *C5   H5     1.4678  111.82 -109.89  114.96   1.1578
IC   C6   C4  *C5   O5     1.4678  113.08 -124.54  108.34   1.3672
IC   H63  H62 *C6   H61    1.1174  112.38 -117.89  109.34   1.1241
IC   H63  C5  *C6   H62    1.1174  108.33 -126.36  114.61   1.1464
IC   O5   C1   C2   C3     1.4059  109.59  -55.45  110.83   1.4609
IC   C1   C2   C3   C4     1.4844  110.83   54.11  109.99   1.5307
IC   C2   C3   C4   C5     1.4609  109.99  -54.46  108.89   1.5190
IC   C3   C4   C5   O5     1.5307  108.89   56.69  108.34   1.3672
IC   C4   C5   O5   C1     1.5190  108.34  -62.43  115.13   1.4059
IC   C5   O5   C1   C2     1.3672  115.13   61.67  109.59   1.4844
IC   C4   C5   C6   H63    1.5190  113.08   52.76  108.33   1.1174
IC   O5   C1   O1   HO1    1.4059  105.17  -30.22  102.74   0.9773
IC   C1   C2   O2   HO2    1.4844  109.67  157.83  107.43   0.9550
IC   C2   C3   O3   HO3    1.4609  110.80  116.12  106.91   0.9395
IC   C3   C4   O4   HO4    1.5307  109.75  -60.70  104.02   0.9983
PATC  FIRS NONE LAST NONE


RESI BRHM           0.000  ! beta-L-rhamnose
                           !
GROU                       !
ATOM C1   CC3162    0.340  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  H5
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !                  C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /|      \    H1
ATOM O5   OC3C61   -0.400  !              \ / C6      \  /
GROU                       !               C4          C1
ATOM C2   CC3161    0.140  !              / \ H3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !              HO3-O3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !        n.b.: H61, H62, and H63 are attached to C6
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC331    -0.270
ATOM H61  HCA3      0.090
ATOM H62  HCA3      0.090
ATOM H63  HCA3      0.090
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   H63       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.3714  115.44 -130.32  115.66   1.0650
IC   O1   O5  *C1   C2     1.3714   97.71 -119.30  105.93   1.5102
IC   O2   C3  *C2   H2     1.3856  108.96 -112.88  106.64   1.1412
IC   O2   C1  *C2   C3     1.3856  116.70 -120.64  104.85   1.4969
IC   O3   C4  *C3   H3     1.4067  117.08 -121.23  112.45   1.1256
IC   O3   C2  *C3   C4     1.4067  105.81 -126.39  108.46   1.5378
IC   O4   C5  *C4   H4     1.4328  108.73  117.09  110.37   1.0977
IC   O4   C3  *C4   C5     1.4328  110.49  118.94  108.23   1.5255
IC   C6   O5  *C5   H5     1.4958  114.03 -119.66  110.58   1.1663
IC   C6   C4  *C5   O5     1.4958  112.76 -124.39  104.52   1.4571
IC   H63  H62 *C6   H61    1.0742  103.31 -117.49  107.00   1.1261
IC   H63  C5  *C6   H62    1.0742  116.58 -112.26  102.92   1.1600
IC   O5   C1   C2   C3     1.3759  105.93  -67.20  104.85   1.4969
IC   C1   C2   C3   C4     1.5102  104.85   62.91  108.46   1.5378
IC   C2   C3   C4   C5     1.4969  108.46  -60.49  108.23   1.5255
IC   C3   C4   C5   O5     1.5378  108.23   57.27  104.52   1.4571
IC   C4   C5   O5   C1     1.5255  104.52  -66.65  112.86   1.3759
IC   C5   O5   C1   C2     1.4571  112.86   72.37  105.93   1.5102
IC   C4   C5   C6   H63    1.5255  112.76   44.47  116.58   1.0742
IC   O5   C1   O1   HO1    1.3759   97.71  -50.57   98.55   0.9672
IC   C1   C2   O2   HO2    1.5102  116.70  155.81  109.09   0.9625
IC   C2   C3   O3   HO3    1.4969  105.81 -154.73  110.78   0.9646
IC   C3   C4   O4   HO4    1.5378  110.49 -122.40  103.96   0.9808
PATC  FIRS NONE LAST NONE


RESI AGLCA         -1.000  ! 4C1 alpha-D-glucoronic acid
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O61(-)
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              O62=C6
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC2O2     0.520  !
ATOM O61  OC2D2    -0.760  !
ATOM O62  OC2D2    -0.760  !
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   O61
BOND C6   O62       C5   O5
IMPR C6 C5 O62 O61
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82 -120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00 -118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42  117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84  117.26  109.77   1.4384
IC   O61  C5  *C6  O62     1.4163  111.44  180.00  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   C4   C5   C6  O61     1.5171  112.84 -120.00  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
PATC FIRS NONE LAST NONE

RESI BGLCA         -1.000  ! 4C1 beta-D-glucoronic acid
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  O61(-)
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              O62=C6
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC2O2     0.520  !
ATOM O61  OC2D2    -0.760  !
ATOM O62  OC2D2    -0.760  !
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   O61
BOND C6   O62       C5   O5
IMPR C6 C5 O62 O61
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82  120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00  118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42  120.00  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84  120.00  109.77   1.4384
IC   O61  C5  *C6  O62     1.4163  111.44  180.00  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   C4   C5   C6  O61     1.5171  112.84 -120.00  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
PATC FIRS NONE LAST NONE

RESI BGLCA0         0.000  ! 4C1 beta-D-glucoronic acid
                           ! with alchemical 0 partial charges on COO group
GROU                       !
ATOM C1   CC3162    0.340  !                  O61(-)
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              O62=C6
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.140  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM O2   OC311    -0.650  !                  C3---C2
ATOM HO2  HCP1      0.420  !                  |    |
GROU                       !                  H3   O2-HO2
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC2O2     0.0    !
ATOM O61  OC2D2     0.0    !
ATOM O62  OC2D2     0.0    !
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   O61
BOND C6   O62       C5   O5
IMPR C6 C5 O62 O61
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82  120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00  118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42  120.00  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84  120.00  109.77   1.4384
IC   O61  C5  *C6  O62     1.4163  111.44  180.00  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   C4   C5   C6  O61     1.5171  112.84 -120.00  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
PATC FIRS NONE LAST NONE


RESI AIDOA         -1.000  !     alpha-L-iduronic acid
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  H5
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !                  C5---O5
ATOM HO1  HCP1      0.420  !            H4   /|      \    O1-HO1
ATOM C5   CC3163    0.110  !              \ / C6 HO3  \  /
ATOM H5   HCA1      0.090  !               C4   /      C1
ATOM O5   OC3C61   -0.400  !              / \ O3   H2 /  \
GROU                       !        HO4-O4   \|    | /    H1
ATOM C2   CC3161    0.140  !                  C3---C2
ATOM H2   HCA1      0.090  !                  |    |
ATOM O2   OC311    -0.650  !                  H3   O2-HO2
ATOM HO2  HCP1      0.420  !
GROU                       !        n.b.: O61 and O62 are attached to C6
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !                       |
ATOM O3   OC311    -0.650  !                   O62=C6
ATOM HO3  HCP1      0.420  !                       |
GROU                       !                       O61(-)
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC2O2     0.520  !
ATOM O61  OC2D2    -0.760  !
ATOM O62  OC2D2    -0.760  !
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   O61
BOND C6   O62       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82  120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00  118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  108.02 -120.00  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -120.00  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  108.29  120.00  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  120.00  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  108.82 -120.00  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -120.00  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42 -117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84 -117.26  109.77   1.4384
IC   O61  C5  *C6  O62     1.4163  111.44  180.00  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32  -53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04   54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08  -57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83   58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77  -59.84  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27   57.30  111.32   1.5218
IC   C4   C5   C6  O61     1.5171  112.84  120.00  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00  -60.00  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74   60.00  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19   60.00  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43  -60.00  105.89   0.9645
PATC  FIRS NONE LAST NONE

RESI BIDOA         -1.000  !     beta-L-iduronic acid
                           !
GROU                       !
ATOM C1   CC3162    0.340  !                  H5
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !                  C5---O5
ATOM HO1  HCP1      0.420  !            H4   /|      \    H1
ATOM C5   CC3163    0.110  !              \ / C6 HO3  \  /
ATOM H5   HCA1      0.090  !               C4   /      C1
ATOM O5   OC3C61   -0.400  !              / \ O3   H2 /  \
GROU                       !        HO4-O4   \|    | /    O1-HO1
ATOM C2   CC3161    0.140  !                  C3---C2
ATOM H2   HCA1      0.090  !                  |    |
ATOM O2   OC311    -0.650  !                  H3   O2-HO2
ATOM HO2  HCP1      0.420  !
GROU                       !        n.b.: O61 and O62 are attached to C6
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !                       |
ATOM O3   OC311    -0.650  !                   O62=C6
ATOM HO3  HCP1      0.420  !                       |
GROU                       !                       O61(-)
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC2O2     0.520  !
ATOM O61  OC2D2    -0.760  !
ATOM O62  OC2D2    -0.760  !
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   O61
BOND C6   O62       C5   O5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82 -120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00 -118.92  111.32   1.5218
IC   O2   C3  *C2   H2     1.4190  108.02 -120.00  108.77   1.0892
IC   O2   C1  *C2   C3     1.4190  111.74 -120.00  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  108.29  120.00  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  120.00  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  108.82 -120.00  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -120.00  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42 -117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84 -117.26  109.77   1.4384
IC   O61  C5  *C6  O62     1.4163  111.44  180.00  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32  -53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04   54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08  -57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83   58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77  -59.84  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27   57.30  111.32   1.5218
IC   C4   C5   C6  O61     1.5171  112.84  120.00  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00  -60.00  108.04   0.9634
IC   C1   C2   O2  HO2     1.5218  111.74   60.00  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19   60.00  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43  -60.00  105.89   0.9645
PATC  FIRS NONE LAST NONE

RESI AGLCNA         0.000  ! 2-acetyl-2-deoxy-alpha-D-glucosamine
                           ! (alpha N-acetylglucosamine or GlcNAc)
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.070  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    O1-HO1
ATOM N    NC2D1    -0.470  !                  C3---C2
ATOM HN   HCP1      0.310  !                  |    |
GROU                       !                  H3   N-HN
ATOM C    CC2O1     0.510  !                      /
ATOM O    OC2D1    -0.510  !                   O=C   HT1
GROU                       !                      \ /
ATOM CT   CC331    -0.270  !                   HT2-CT
ATOM HT1  HCA3      0.090  !                        \
ATOM HT2  HCA3      0.090  !                         HT3
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   N         N    HN        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        N    C
BOND C    O         C    CT        CT   HT1       CT   HT2       CT   HT3
IMPR C CT N  O
IMPR N C  C2 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C2  *C1   H1     1.4115  105.82 -120.26  110.81   1.0905
IC   O1   O5  *C1   C2     1.4115  113.00 -118.92  111.32   1.5218
IC   N    C3  *C2   H2     1.4190  110.99 -116.97  108.77   1.0892
IC   N    C1  *C2   C3     1.4190  111.74 -123.77  110.04   1.5167
IC   O3   C4  *C3   H3     1.4198  107.51  119.38  108.28   1.0957
IC   O3   C2  *C3   C4     1.4198  111.19  119.03  110.08   1.5102
IC   O4   C5  *C4   H4     1.4163  107.94 -120.61  109.07   1.0972
IC   O4   C3  *C4   C5     1.4163  111.43 -118.91  108.83   1.5171
IC   C6   O5  *C5   H5     1.5099  105.42  117.88  109.66   1.0926
IC   C6   C4  *C5   O5     1.5099  112.84  117.26  109.77   1.4384
IC   O6  H62  *C6  H61     1.4163  111.41 -118.10  108.62   1.0873
IC   O6   C5  *C6  H62     1.4163  111.44 -123.18  108.72   1.0943
IC   O5   C1   C2   C3     1.4059  111.32   53.56  110.04   1.5167
IC   C1   C2   C3   C4     1.5218  110.04  -54.55  110.08   1.5102
IC   C2   C3   C4   C5     1.5167  110.08   57.15  108.83   1.5171
IC   C3   C4   C5   O5     1.5102  108.83  -58.25  109.77   1.4384
IC   C4   C5   O5   C1     1.5171  109.77   59.83  114.27   1.4059
IC   C5   O5   C1   C2     1.4384  114.27  -57.30  111.32   1.5218
IC   C4   C5   C6   O6     1.5171  112.84 -179.74  111.44   1.4163
IC   O5   C1   O1  HO1     1.4059  113.00   67.18  108.04   0.9634
IC   C1   C2   N   HN      1.5218  111.74  -44.11  105.37   0.9665
IC   C2   C3   O3  HO3     1.5167  111.19  -51.80  106.26   0.9641
IC   C3   C4   O4  HO4     1.5102  111.43   47.58  105.89   0.9645
IC   C5   C6   O6  HO6     1.5099  111.44  -54.79  105.51   0.9630
IC   C    N    C2   C3     1.0000  120.00  -60.00  120.00   1.0000
IC   C    C2   *N   HN     1.0000  120.00  180.00  120.00   1.0000
IC   CT   C    N    C2     1.0000  120.00  180.00  120.00   1.0000
IC   N    CT   *C   O      1.0000  120.00  180.00  120.00   1.0000
IC   O    C    CT   HT1    1.0000  120.00  180.00  120.00   1.0000
IC   O    C    CT   HT2    1.0000  120.00   60.00  120.00   1.0000
IC   O    C    CT   HT3    1.0000  120.00  -60.00  120.00   1.0000
PATC FIRS NONE LAST NONE

RESI BGLCNA         0.000  ! 2-acetyl-2-deoxy-beta-D-glucosamine
                           ! (beta N-acetylglucosamine or GlcNAc)
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.070  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM N    NC2D1    -0.470  !                  C3---C2
ATOM HN   HCP1      0.310  !                  |    |
GROU                       !                  H3   N-HN
ATOM C    CC2O1     0.510  !                      /
ATOM O    OC2D1    -0.510  !                   O=C   HT1
GROU                       !                      \ /
ATOM CT   CC331    -0.270  !                   HT2-CT
ATOM HT1  HCA3      0.090  !                        \
ATOM HT2  HCA3      0.090  !                         HT3
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   N         N    HN        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        N    C
BOND C    O         C    CT        CT   HT1       CT   HT2       CT   HT3
IMPR C CT N  O
IMPR N C  C2 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC      O1   C2  *C1   H1  1.3949  109.50  118.29  110.11   1.1152
IC      O1   O5  *C1   C2  1.3949  110.13  120.34  109.32   1.5156
IC       N   C3  *C2   H2  1.4607  113.70 -119.19  107.08   1.1227
IC       N   C1  *C2   C3  1.4607  112.62 -127.32  109.20   1.5149
IC      O3   C4  *C3   H3  1.4246  110.45  117.60  108.58   1.1171
IC      O3   C2  *C3   C4  1.4246  111.13  123.24  110.86   1.5168
IC      O4   C5  *C4   H4  1.4204  110.47 -117.94  108.07   1.1172
IC      O4   C3  *C4   C5  1.4204  110.88 -123.03  110.79   1.5206
IC      C6   O5  *C5   H5  1.5134  108.06  117.57  109.86   1.1171
IC      C6   C4  *C5   O5  1.5134  113.35  119.99  108.45   1.4386
IC      O6  H62  *C6  H61  1.4280  109.26 -117.58  107.87   1.1141
IC      O6   C5  *C6  H62  1.4280  111.18 -121.26  110.14   1.1132
IC      O5   C1   C2   C3  1.4220  109.32   58.90  109.20   1.5149
IC      C1   C2   C3   C4  1.5156  109.20  -52.68  110.86   1.5168
IC      C2   C3   C4   C5  1.5149  110.86   52.13  110.79   1.5206
IC      C3   C4   C5   O5  1.5168  110.79  -56.10  108.45   1.4386
IC      C4   C5   O5   C1  1.5206  108.45   64.09  111.47   1.4220
IC      C5   O5   C1   C2  1.4386  111.47  -66.18  109.32   1.5156
IC      C4   C5   C6   O6  1.5206  113.35 -179.21  111.18   1.4280
IC      O5   C1   O1  HO1  1.4220  110.13   53.79  107.03   0.9601
IC      C1   C2    N   HN  1.5156  112.62  -21.73  117.18   0.9940
IC      C2   C3   O3  HO3  1.5149  111.13    0.20  109.43   0.9762
IC      C3   C4   O4  HO4  1.5168  110.88   45.93  106.90   0.9672
IC      C5   C6   O6  HO6  1.5134  111.18  -58.35  108.74   0.9641
IC       C    N   C2   C3  1.3365  123.04  -84.98  113.70   1.5149
IC       C   C2   *N   HN  1.3365  123.04 -171.85  117.18   0.9940
IC      CT    C    N   C2  1.4798  117.02 -173.18  123.04   1.4607
IC       N   CT   *C    O  1.3365  117.02  178.97  121.63   1.2235
IC       O    C   CT  HT1  1.2235  121.63  116.39  110.28   1.1105
IC       O    C   CT  HT2  1.2235  121.63   -3.06  109.29   1.1121
IC       O    C   CT  HT3  1.2235  121.63 -122.59  110.33   1.1105
PATC FIRS NONE LAST NONE

RESI BGLCN0         0.000  ! 2-acetyl-2-deoxy-beta-D-glucosamine
                           ! (beta N-acetylglucosamine or GlcNAc)
                           ! with alchemical 0 partial charges on CONH
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !            H4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161   -0.090  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !        HO4-O4   \|    | /    H1
ATOM N    NC2D1     0.0    !                  C3---C2
ATOM HN   HCP1      0.0    !                  |    |
GROU                       !                  H3   N-HN
ATOM C    CC2O1     0.0    !                      /
ATOM O    OC2D1     0.0    !                   O=C   HT1
GROU                       !                      \ /
ATOM CT   CC331    -0.270  !                   HT2-CT
ATOM HT1  HCA3      0.090  !                        \
ATOM HT2  HCA3      0.090  !                         HT3
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   N         N    HN        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        N    C
BOND C    O         C    CT        CT   HT1       CT   HT2       CT   HT3
IMPR C CT N  O
IMPR N C  C2 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC      O1   C2  *C1   H1  1.3949  109.50  118.29  110.11   1.1152
IC      O1   O5  *C1   C2  1.3949  110.13  120.34  109.32   1.5156
IC       N   C3  *C2   H2  1.4607  113.70 -119.19  107.08   1.1227
IC       N   C1  *C2   C3  1.4607  112.62 -127.32  109.20   1.5149
IC      O3   C4  *C3   H3  1.4246  110.45  117.60  108.58   1.1171
IC      O3   C2  *C3   C4  1.4246  111.13  123.24  110.86   1.5168
IC      O4   C5  *C4   H4  1.4204  110.47 -117.94  108.07   1.1172
IC      O4   C3  *C4   C5  1.4204  110.88 -123.03  110.79   1.5206
IC      C6   O5  *C5   H5  1.5134  108.06  117.57  109.86   1.1171
IC      C6   C4  *C5   O5  1.5134  113.35  119.99  108.45   1.4386
IC      O6  H62  *C6  H61  1.4280  109.26 -117.58  107.87   1.1141
IC      O6   C5  *C6  H62  1.4280  111.18 -121.26  110.14   1.1132
IC      O5   C1   C2   C3  1.4220  109.32   58.90  109.20   1.5149
IC      C1   C2   C3   C4  1.5156  109.20  -52.68  110.86   1.5168
IC      C2   C3   C4   C5  1.5149  110.86   52.13  110.79   1.5206
IC      C3   C4   C5   O5  1.5168  110.79  -56.10  108.45   1.4386
IC      C4   C5   O5   C1  1.5206  108.45   64.09  111.47   1.4220
IC      C5   O5   C1   C2  1.4386  111.47  -66.18  109.32   1.5156
IC      C4   C5   C6   O6  1.5206  113.35 -179.21  111.18   1.4280
IC      O5   C1   O1  HO1  1.4220  110.13   53.79  107.03   0.9601
IC      C1   C2    N   HN  1.5156  112.62  -21.73  117.18   0.9940
IC      C2   C3   O3  HO3  1.5149  111.13    0.20  109.43   0.9762
IC      C3   C4   O4  HO4  1.5168  110.88   45.93  106.90   0.9672
IC      C5   C6   O6  HO6  1.5134  111.18  -58.35  108.74   0.9641
IC       C    N   C2   C3  1.3365  123.04  -84.98  113.70   1.5149
IC       C   C2   *N   HN  1.3365  123.04 -171.85  117.18   0.9940
IC      CT    C    N   C2  1.4798  117.02 -173.18  123.04   1.4607
IC       N   CT   *C    O  1.3365  117.02  178.97  121.63   1.2235
IC       O    C   CT  HT1  1.2235  121.63  116.39  110.28   1.1105
IC       O    C   CT  HT2  1.2235  121.63   -3.06  109.29   1.1121
IC       O    C   CT  HT3  1.2235  121.63 -122.59  110.33   1.1105
PATC FIRS NONE LAST NONE

RESI AGALNA         0.000  ! 2-acetyl-2-deoxy-alpha-D-galactosamine
                           ! (alpha N-acetylgalactosamine or GalNAc)
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    H1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.070  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    O1-HO1
ATOM N    NC2D1    -0.470  !                  C3---C2
ATOM HN   HCP1      0.310  !                  |    |
GROU                       !                  H3   N-HN
ATOM C    CC2O1     0.510  !                      /
ATOM O    OC2D1    -0.510  !                   O=C   HT1
GROU                       !                      \ /
ATOM CT   CC331    -0.270  !                   HT2-CT
ATOM HT1  HCA3      0.090  !                        \
ATOM HT2  HCA3      0.090  !                         HT3
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   N         N    HN        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        N    C
BOND C    O         C    CT        CT   HT1       CT   HT2       CT   HT3
IMPR C CT N  O
IMPR N C  C2 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC      O1   C2  *C1   H1  1.4006  109.41 -118.16  109.00   1.1146
IC      O1   O5  *C1   C2  1.4006  112.45 -122.23  110.03   1.5235
IC       N   C3  *C2   H2  1.4542  111.59 -115.73  107.43   1.1188
IC       N   C1  *C2   C3  1.4542  115.05 -126.93  109.87   1.5127
IC      O3   C4  *C3   H3  1.4221  111.39  117.56  108.59   1.1168
IC      O3   C2  *C3   C4  1.4221  110.78  124.12  110.75   1.5146
IC      O4   C5  *C4   H4  1.4265  110.79  117.97  108.77   1.1167
IC      O4   C3  *C4   C5  1.4265  111.93  123.14  109.33   1.5203
IC      C6   O5  *C5   H5  1.5146  108.49  117.15  110.05   1.1177
IC      C6   C4  *C5   O5  1.5146  113.21  121.21  109.51   1.4431
IC      O6  H62  *C6  H61  1.4272  109.21 -117.35  107.74   1.1138
IC      O6   C5  *C6  H62  1.4272  111.21 -121.61  110.72   1.1131
IC      O5   C1   C2   C3  1.4328  110.03   55.96  109.87   1.5127
IC      C1   C2   C3   C4  1.5235  109.87  -54.38  110.75   1.5146
IC      C2   C3   C4   C5  1.5127  110.75   55.35  109.33   1.5203
IC      C3   C4   C5   O5  1.5146  109.33  -57.71  109.51   1.4431
IC      C4   C5   O5   C1  1.5203  109.51   61.91  112.69   1.4328
IC      C5   O5   C1   C2  1.4431  112.69  -60.89  110.03   1.5235
IC      C4   C5   C6   O6  1.5203  113.21 -172.44  111.21   1.4272
IC      O5   C1   O1  HO1  1.4328  112.45   72.07  107.32   0.9601
IC      C1   C2    N   HN  1.5235  115.05 -118.24  115.62   0.9937
IC      C2   C3   O3  HO3  1.5127  110.78   86.08  107.29   0.9662
IC      C3   C4   O4  HO4  1.5146  111.93   81.54  108.79   0.9647
IC      C5   C6   O6  HO6  1.5146  111.21  -63.87  109.07   0.9637
IC       C    N   C2   C3  1.3354  123.56 -169.15  111.59   1.5127
IC       C   C2   *N   HN  1.3354  123.56  176.96  115.62   0.9937
IC      CT    C    N   C2  1.4804  116.54  179.29  123.56   1.4542
IC       N   CT   *C    O  1.3354  116.54  179.78  121.19   1.2233
IC       O    C   CT  HT1  1.2233  121.19  119.84  110.19   1.1104
IC       O    C   CT  HT2  1.2233  121.19    0.28  109.29   1.1117
IC       O    C   CT  HT3  1.2233  121.19 -119.29  110.17   1.1104
PATC FIRS NONE LAST NONE

RESI BGALNA         0.000  ! 2-acetyl-2-deoxy-beta-D-galactosamine
                           ! (beta N-acetylgalactosamine or GalNAc)
GROU                       !
ATOM C1   CC3162    0.340  !                  O6-HO6
ATOM H1   HCA1      0.090  !                  |
ATOM O1   OC311    -0.650  !              H61-C6-H62
ATOM HO1  HCP1      0.420  !                  |
ATOM C5   CC3163    0.110  !               H5-C5---O5
ATOM H5   HCA1      0.090  !        HO4-O4   /       \    O1-HO1
ATOM O5   OC3C61   -0.400  !              \ / HO3     \  /
GROU                       !               C4 |        C1
ATOM C2   CC3161    0.070  !              / \ O3   H2 /  \
ATOM H2   HCA1      0.090  !            H4   \|    | /    H1
ATOM N    NC2D1    -0.470  !                  C3---C2
ATOM HN   HCP1      0.310  !                  |    |
GROU                       !                  H3   N-HN
ATOM C    CC2O1     0.510  !                      /
ATOM O    OC2D1    -0.510  !                   O=C   HT1
GROU                       !                      \ /
ATOM CT   CC331    -0.270  !                   HT2-CT
ATOM HT1  HCA3      0.090  !                        \
ATOM HT2  HCA3      0.090  !                         HT3
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC321     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   O5        C1   C2
BOND C2   H2        C2   N         N    HN        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        N    C
BOND C    O         C    CT        CT   HT1       CT   HT2       CT   HT3
IMPR C CT N  O
IMPR N C  C2 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC      O1   C2  *C1   H1  1.4006  109.41  118.16  109.00   1.1146
IC      O1   O5  *C1   C2  1.4006  112.45  122.23  110.03   1.5235
IC       N   C3  *C2   H2  1.4542  111.59 -115.73  107.43   1.1188
IC       N   C1  *C2   C3  1.4542  115.05 -126.93  109.87   1.5127
IC      O3   C4  *C3   H3  1.4221  111.39  117.56  108.59   1.1168
IC      O3   C2  *C3   C4  1.4221  110.78  124.12  110.75   1.5146
IC      O4   C5  *C4   H4  1.4265  110.79  117.97  108.77   1.1167
IC      O4   C3  *C4   C5  1.4265  111.93  123.14  109.33   1.5203
IC      C6   O5  *C5   H5  1.5146  108.49  117.15  110.05   1.1177
IC      C6   C4  *C5   O5  1.5146  113.21  121.21  109.51   1.4431
IC      O6  H62  *C6  H61  1.4272  109.21 -117.35  107.74   1.1138
IC      O6   C5  *C6  H62  1.4272  111.21 -121.61  110.72   1.1131
IC      O5   C1   C2   C3  1.4328  110.03   55.96  109.87   1.5127
IC      C1   C2   C3   C4  1.5235  109.87  -54.38  110.75   1.5146
IC      C2   C3   C4   C5  1.5127  110.75   55.35  109.33   1.5203
IC      C3   C4   C5   O5  1.5146  109.33  -57.71  109.51   1.4431
IC      C4   C5   O5   C1  1.5203  109.51   61.91  112.69   1.4328
IC      C5   O5   C1   C2  1.4431  112.69  -60.89  110.03   1.5235
IC      C4   C5   C6   O6  1.5203  113.21 -172.44  111.21   1.4272
IC      O5   C1   O1  HO1  1.4328  112.45  125.25  107.32   0.9601
IC      C1   C2    N   HN  1.5235  115.05 -118.24  115.62   0.9937
IC      C2   C3   O3  HO3  1.5127  110.78   86.08  107.29   0.9662
IC      C3   C4   O4  HO4  1.5146  111.93   81.54  108.79   0.9647
IC      C5   C6   O6  HO6  1.5146  111.21  -63.87  109.07   0.9637
IC       C    N   C2   C3  1.3354  123.56 -169.15  111.59   1.5127
IC       C   C2   *N   HN  1.3354  123.56  176.96  115.62   0.9937
IC      CT    C    N   C2  1.4804  116.54  179.29  123.56   1.4542
IC       N   CT   *C    O  1.3354  116.54  179.78  121.19   1.2233
IC       O    C   CT  HT1  1.2233  121.19  119.84  110.19   1.1104
IC       O    C   CT  HT2  1.2233  121.19    0.28  109.29   1.1117
IC       O    C   CT  HT3  1.2233  121.19 -119.29  110.17   1.1104
PATC FIRS NONE LAST NONE

RESI ANE5AC        -1.000  !  alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
GROU                       !
ATOM C1   CC2O2     0.300  ! 
ATOM O11  OC2D2    -0.600  ! 
ATOM O12  OC2D2    -0.600  ! 
ATOM C2   CC3062    0.330  !
ATOM O2   OC311    -0.650  !                  H6
ATOM HO2  HCP1      0.420  !    HT2 HT1  HN   |           O12 (-)
ATOM C6   CC3163    0.110  !       \ |   |    C6---O6     |
ATOM H6   HCA1      0.090  !   HT3- CT   N   /|      \    C1=O11
ATOM O6   OC3C61   -0.400  !          \ / \ / R       \  /
GROU                       !           C   C5          C2
ATOM C3   CC3261   -0.180  !         //   / \ H4   H31/  \
ATOM H31  HCA2      0.090  !         O   H5  \|    | /    O2-HO2
ATOM H32  HCA2      0.090  !                  C4---C3
GROU                       !                  |    |
ATOM C4   CC3161    0.140  !              HO4-O4   H32
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !                  |
ATOM HO4  HCP1      0.420  !       R =     H7-C7-O7-HO7  (Fischer projection)
GROU                       !                  |
ATOM C5   CC3161    0.070  !               H8-C8-O8-HO8
ATOM H5   HCA1      0.090  !                  |
ATOM N    NC2D1    -0.470  !              H91-C9-O9-HO9
ATOM HN   HCP1      0.310  !                  |
GROU                       !                  H92
ATOM C    CC2O1     0.510  !
ATOM O    OC2D1    -0.510  !
GROU                       !
ATOM CT   CC331    -0.270  !
ATOM HT1  HCA3      0.090  !
ATOM HT2  HCA3      0.090  !
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C7   CC312     0.14   !
ATOM H7   HCA1      0.09   !
ATOM O7   OC311    -0.65   !
ATOM HO7  HCP1      0.42   !
GROU                       !
ATOM C8   CC312     0.14   !
ATOM H8   HCA1      0.09   !
ATOM O8   OC311    -0.65   !
ATOM HO8  HCP1      0.42   !
GROU                       !
ATOM C9   CC322     0.05   !
ATOM H91  HCA2      0.09   !
ATOM H92  HCA2      0.09   !
ATOM O9   OC311    -0.65   !
ATOM HO9  HCP1      0.42   !
!
BOND C1   O11       C1   O12
BOND C2   O2        C2   C1        O2   HO2       C2   O6        C2   C3
BOND C3   H31       C3   H32                      C3   C4        C4   H4
BOND C4   O4        O4   HO4       C4   C5        C5   H5        C5   N
BOND N    HN        N    C         C    O
BOND C    CT        CT   HT1       CT   HT2       CT   HT3
BOND C5   C6        C6   H6        C6   C7        C7   O7
BOND C7   H7        C6   O6        O7   HO7
BOND C7   C8        C8   H8        C8   O8        O8   HO8
BOND C8   C9        C9   H91       C9   H92       C9   O9        O9   HO9
IMPR C CT N  O
IMPR N C  C5 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C3   C2   C1   O11    1.5332  115.08  127.85  118.90   1.2820
IC   O11  C2   *C1  O12    1.2820  118.90 -169.86  118.69   1.2783
IC   C1   O6   *C2  O2     1.5873  111.40 -119.25   95.89   1.4562
IC   C1   C3   *C2  O6     1.5873  115.08 -128.11  111.50   1.3586
IC   O2   C3   *C2  C1     1.4562  106.83 -128.34  115.08   1.5873
IC   O2   O6   *C2  C3     1.4562   95.89 -110.70  111.50   1.5332
IC   H32  C4   *C3  H31    1.1226  116.01 -129.75  106.47   1.1243
IC   H32  C2   *C3  C4     1.1226  100.88 -123.87  111.72   1.4993
IC   O4   C5   *C4  H4     1.4174  113.48 -116.68  104.84   1.1566
IC   O4   C3   *C4  C5     1.4174  108.73 -124.65  109.75   1.5196
IC   N    C6   *C5  H5     1.4631  118.23  117.11   99.10   1.1160
IC   N    C4   *C5  C6     1.4631  109.06  135.62  115.11   1.5738
IC   C7   O6   *C6  H6     1.5481  106.77 -114.68  102.14   1.1151
IC   C7   C5   *C6  O6     1.5481  115.83 -118.93  107.06   1.4656
IC   O7   C6   *C7  H7     1.4154  107.73  111.23  109.47   1.0540
IC   O6   C2   C3   C4     1.3586  111.50  -55.13  111.72   1.4993
IC   C2   C3   C4   C5     1.5332  111.72   51.36  109.75   1.5196
IC   C3   C4   C5   C6     1.4993  109.75  -49.56  115.11   1.5738
IC   C4   C5   C6   O6     1.5196  115.11   46.38  107.06   1.4656
IC   C5   C6   O6   C2     1.5738  107.06  -51.86  119.33   1.3586
IC   C6   O6   C2   C3     1.4656  119.33   57.53  111.50   1.5332
IC   C5   C6   C7   O7     1.5738  115.83 -165.72  107.73   1.4154
IC   O6   C2   O2   HO2    1.3586   95.89  117.77  102.20   1.0031
IC   C3   C4   O4   HO4    1.4993  108.73  -23.17  106.80   0.9484
IC   C4   C5   N    HN     1.5196  109.06  -64.34  114.94   1.0352
IC   C6   C7   O7   HO7    1.5481  107.73   11.90  109.66   0.9682
IC   C5   C6   C7   C8     1.5738  115.83   71.52  121.29   1.5518
IC   C6   C7   C8   C9     1.5481  121.29  162.62  114.25   1.5144
IC   O8   C9   *C8  C7     1.4615  103.93  122.46  114.25   1.5518
IC   O8   C8   C9   O9     1.4615  103.93   66.22  110.46   1.4595
IC   O8   C9   *C8  H8     1.4615  103.93 -118.33  109.54   1.1365
IC   C9   C8   O8   HO8    1.5144  103.93 -121.82  108.98   0.9926
IC   O9   C8   *C9  H91    1.4595  110.46  120.73  111.11   1.0852
IC   O9   C8   *C9  H92    1.4595  110.46 -116.97  113.31   1.0924
IC   C8   C9   O9   HO9    1.5144  110.46  -46.25  102.96   0.9306
IC   C    N    C5   C6     1.3423  128.82  -42.25  118.23   1.5738
IC   C    C5   *N   HN     1.3423  128.82 -156.13  114.94   1.0352
IC   CT   C    N    C5     1.5224  116.69 -175.16  128.82   1.4631
IC   N    CT   *C   O      1.3423  116.69  171.36  120.91   1.2175
IC   O    C    CT   HT1    1.2175  120.91  -94.56  112.22   1.1162
IC   O    C    CT   HT2    1.2175  120.91  153.01  105.52   1.0865
IC   O    C    CT   HT3    1.2175  120.91   26.75  116.77   1.0960
PATC  FIRS NONE LAST NONE

RESI BNE5AC        -1.000  !  beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid)
GROU                       !
ATOM C1   CC2O2     0.300  ! 
ATOM O11  OC2D2    -0.600  ! 
ATOM O12  OC2D2    -0.600  ! 
ATOM C2   CC3062    0.330  !
ATOM O2   OC311    -0.650  !                  H6
ATOM HO2  HCP1      0.420  !    HT2 HT1  HN   |           
ATOM C6   CC3163    0.110  !       \ |   |    C6---O6
ATOM H6   HCA1      0.090  !   HT3- CT   N   /|      \    O2-HO2
ATOM O6   OC3C61   -0.400  !          \ / \ / R       \  /
GROU                       !           C   C5          C2
ATOM C3   CC3261   -0.180  !         //   / \ H4   H31/  \
ATOM H31  HCA2      0.090  !         O   H5  \|    | /    C1=O11
ATOM H32  HCA2      0.090  !                  C4---C3     |
GROU                       !                  |    |      O12 (-)
ATOM C4   CC3161    0.140  !              HO4-O4   H32
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !                  |
ATOM HO4  HCP1      0.420  !       R =     H7-C7-O7-HO7  (Fischer projection)
GROU                       !                  |
ATOM C5   CC3161    0.070  !               H8-C8-O8-HO8
ATOM H5   HCA1      0.090  !                  |
ATOM N    NC2D1    -0.470  !              H91-C9-O9-HO9
ATOM HN   HCP1      0.310  !                  |
GROU                       !                  H92
ATOM C    CC2O1     0.510  !
ATOM O    OC2D1    -0.510  !
GROU                       !
ATOM CT   CC331    -0.270  !
ATOM HT1  HCA3      0.090  !
ATOM HT2  HCA3      0.090  !
ATOM HT3  HCA3      0.090  !
GROU                       !
ATOM C7   CC312     0.14   !
ATOM H7   HCA1      0.09   !
ATOM O7   OC311    -0.65   !
ATOM HO7  HCP1      0.42   !
GROU                       !
ATOM C8   CC312     0.14   !
ATOM H8   HCA1      0.09   !
ATOM O8   OC311    -0.65   !
ATOM HO8  HCP1      0.42   !
GROU                       !
ATOM C9   CC322     0.05   !
ATOM H91  HCA2      0.09   !
ATOM H92  HCA2      0.09   !
ATOM O9   OC311    -0.65   !
ATOM HO9  HCP1      0.42   !
!
BOND C1   O11       C1   O12
BOND C2   O2        C2   C1        O2   HO2       C2   O6        C2   C3
BOND C3   H31       C3   H32                      C3   C4        C4   H4
BOND C4   O4        O4   HO4       C4   C5        C5   H5        C5   N
BOND N    HN        N    C         C    O
BOND C    CT        CT   HT1       CT   HT2       CT   HT3
BOND C5   C6        C6   H6        C6   C7        C7   O7
BOND C7   H7        C6   O6        O7   HO7
BOND C7   C8        C8   H8        C8   O8        O8   HO8
BOND C8   C9        C9   H91       C9   H92       C9   O9        O9   HO9
IMPR C CT N  O
IMPR N C  C5 HN
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C3   C2   C1   O11    1.5619  111.05   72.33  119.02   1.2616
IC   O11  C2   *C1  O12    1.2616  119.02 -169.14  121.11   1.2984
IC   C1   O6   *C2  O2     1.5186  109.23  124.03  109.17   1.4161
IC   C1   C3   *C2  O6     1.5186  111.05  118.74  106.37   1.4582
IC   O2   C3   *C2  C1     1.4161  107.78  124.29  111.05   1.5186
IC   O2   O6   *C2  C3     1.4161  109.17  116.04  106.37   1.5619
IC   H32  C4   *C3  H31    1.1518  105.79 -113.53  113.61   1.0664
IC   H32  C2   *C3  C4     1.1518  107.90 -115.20  110.46   1.5015
IC   O4   C5   *C4  H4     1.4388  112.26 -110.36  104.46   1.0747
IC   O4   C3   *C4  C5     1.4388  108.53 -127.63  116.23   1.5290
IC   N    C6   *C5  H5     1.4945  116.86  114.37  105.31   1.1203
IC   N    C4   *C5  C6     1.4945  114.54  134.26  110.25   1.5662
IC   C7   O6   *C6  H6     1.5469   98.17 -114.48  110.29   1.1144
IC   C7   C5   *C6  O6     1.5469  117.84 -112.88  112.18   1.4591
IC   O7   C6   *C7  H7     1.4547  112.17  115.43  107.29   1.0967
IC   O6   C2   C3   C4     1.4582  106.37  -56.29  110.46   1.5015
IC   C2   C3   C4   C5     1.5619  110.46   54.01  116.23   1.5290
IC   C3   C4   C5   C6     1.5015  116.23  -45.40  110.25   1.5662
IC   C4   C5   C6   O6     1.5290  110.25   41.71  112.18   1.4591
IC   C5   C6   O6   C2     1.5662  112.18  -53.68  118.46   1.4582
IC   C6   O6   C2   C3     1.4591  118.46   59.57  106.37   1.5619
IC   C5   C6   C7   O7     1.5662  117.84 -171.22  112.17   1.4547
IC   O6   C2   O2   HO2    1.4582  109.17 -127.77   93.37   0.9583
IC   C3   C4   O4   HO4    1.5015  108.53  -15.40  104.02   0.9570
IC   C4   C5   N    HN     1.5290  114.54  -82.41  108.18   1.0666
IC   C6   C7   O7   HO7    1.5469  112.17   40.70  107.40   0.9933
IC   C5   C6   C7   C8     1.5662  117.84   64.38  112.77   1.5048
IC   C6   C7   C8   C9     1.5469  112.77  158.80  112.05   1.5476
IC   O8   C9   *C8  C7     1.4013  101.88  119.12  112.05   1.5048
IC   O8   C8   C9   O9     1.4013  101.88   51.37  111.96   1.4627
IC   O8   C9   *C8  H8     1.4013  101.88 -116.00  110.59   1.1012
IC   C9   C8   O8   HO8    1.5476  101.88  -15.62  104.31   0.9826
IC   O9   C8   *C9  H91    1.4627  111.96  118.36  111.56   1.0985
IC   O9   C8   *C9  H92    1.4627  111.96 -119.14  103.21   1.1787
IC   C8   C9   O9   HO9    1.5476  111.96  169.63  111.06   0.9538
IC   C    N    C5   C6     1.3624  132.88  -43.95  116.86   1.5662
IC   C    C5   *N   HN     1.3624  132.88 -169.59  108.18   1.0666
IC   CT   C    N    C5     1.4906  115.06 -173.29  132.88   1.4945
IC   N    CT   *C   O      1.3624  115.06 -172.59  119.81   1.2308
IC   O    C    CT   HT1    1.2308  119.81  -48.65  108.61   1.1307
IC   O    C    CT   HT2    1.2308  119.81 -175.64  103.95   1.0804
IC   O    C    CT   HT3    1.2308  119.81   70.35  108.08   1.1250
PATC  FIRS NONE LAST NONE

!RESI TIP3         0.000 ! tip3p water model, generate using noangle nodihedral
!GROUP
!ATOM OH2  OCTIP3 -0.834
!ATOM H1   HCTIP3  0.417
!ATOM H2   HCTIP3  0.417
!BOND OH2 H1 OH2 H2 H1 H2    ! the last bond is needed for shake
!ANGLE H1 OH2 H2             ! required
!PATCHING FIRS NONE LAST NONE


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! linear sugars, sugar alcohols, and inositol
!! erh and og
!! see Fig 1.24 "Monosaccharide Wheel" Conformation of Carbohydrates,
!! Rao, Qasba, Balaji, and Chandrasekaran, p. 20.
!! Fischer projections for all linear compounds
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

RESI MGLYOL         0.000  ! Meso-GLYcerOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !         H31-C3-H32
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !             O3-HO3
ATOM HO2  HCP1      0.420  !
GROU                       !
ATOM C3   CC322     0.050  !
ATOM H31  HCA2      0.090  !
ATOM H32  HCA2      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H31
BOND C3   O3        O3   HO3       C3   H32
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   O3     1.5614  104.35 -179.21  109.84   1.3948
IC   O1   C2   *C1  H11    1.4314  107.79  134.95  116.24   1.0888
IC   O1   C2   *C1  H12    1.4314  107.79 -110.15  104.20   1.0930
IC   C2   C1   O1   HO1    1.5614  107.79  -44.46   96.37   1.0016
IC   O1   C1   C2   C3     1.4314  107.79 -179.55  104.35   1.5671
IC   C3   C1   *C2  O2     1.5671  104.35 -114.63  106.58   1.4526
IC   O2   C1   *C2  H2     1.4526  106.58 -127.27  107.70   1.0874
IC   C1   C2   O2   HO2    1.5614  106.58 -179.25   99.24   0.9726
IC   O3   C2   *C3  H31    1.3948  109.84 -124.08  111.99   1.1041
IC   H31  C2   *C3  H32    1.1041  111.99 -118.34  109.12   1.1120
IC   C2   C3   O3   HO3    1.5671  109.84  168.92  113.91   1.0009
PATC FIRS NONE LAST NONE

RESI MERYOL         0.000  ! Meso-ERYthritOL (mertitol)
GROUP                      !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROUP                      !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !         H41-C4-H42
ATOM HO2  HCP1      0.420  !             |
GROUP                      !             O4-HO4
ATOM C3   CC312     0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROUP                      !
ATOM C4   CC322     0.050  !
ATOM H41  HCA2      0.090  !
ATOM H42  HCA2      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H41       C4   O4
BOND O4   HO4       C4   H42
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6259  108.86 -172.77  113.90   1.5743
IC   O1   C2   *C1  H11    1.4014  112.12  115.55  103.98   1.1662
IC   O1   C2   *C1  H12    1.4014  112.12 -120.90  108.56   1.1365
IC   C2   C1   O1   HO1    1.6259  112.12  -83.41  109.87   0.9573
IC   O1   C1   C2   C3     1.4014  112.12  -40.11  108.86   1.5519
IC   C3   C1   *C2  O2     1.5519  108.86  120.00  117.26   1.4093
IC   O2   C1   *C2  H2     1.4093  117.26  125.89  103.86   1.0853
IC   C1   C2   O2   HO2    1.6259  117.26  161.24  110.44   0.9565
IC   C4   C2   *C3  O3     1.5743  113.90  122.82  112.99   1.4151
IC   O3   C2   *C3  H3     1.4151  112.99  119.44  108.28   1.0882
IC   C2   C3   O3   HO3    1.5519  112.99   59.23  107.97   0.9870
IC   C2   C3   C4   O4     1.5519  113.90   64.75  112.09   1.4267
IC   O4   C3   *C4  H41    1.4267  112.09 -125.03  113.11   1.1073
IC   H41  C3   *C4  H42    1.1073  113.11 -120.20  111.82   1.1551
IC   C3   C4   O4   HO4    1.5743  112.09   41.58  105.29   0.9507
PATC FIRS NONE LAST NONE

RESI DTHROL         0.000  ! D-THReitOL
GROUP                      !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROUP                      !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !         H41-C4-H42
ATOM HO2  HCP1      0.420  !             |
GROUP                      !             O4-HO4
ATOM C3   CC312     0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROUP                      !
ATOM C4   CC322     0.050  !
ATOM H41  HCA2      0.090  !
ATOM H42  HCA2      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H41       C4   O4
BOND O4   HO4       C4   H42
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6133  109.49 -179.64  112.66   1.6033
IC   O1   C2   *C1  H11    1.4339  111.79  116.55  111.17   1.1673
IC   O1   C2   *C1  H12    1.4339  111.79 -133.85  118.71   1.1020
IC   C2   C1   O1   HO1    1.6133  111.79   74.41  100.55   0.9809
IC   O1   C1   C2   C3     1.4339  111.79  -36.33  109.49   1.5493
IC   C3   C1   *C2  O2     1.5493  109.49 -123.45  111.59   1.4118
IC   O2   C1   *C2  H2     1.4118  111.59 -107.72  103.84   1.1268
IC   C1   C2   O2   HO2    1.6133  111.59  -49.02  104.62   0.9492
IC   C4   C2   *C3  O3     1.6033  112.66  116.79  110.78   1.4657
IC   O3   C2   *C3  H3     1.4657  110.78  123.28  108.04   1.1153
IC   C2   C3   O3   HO3    1.5493  110.78  -45.76   93.49   0.9392
IC   C2   C3   C4   O4     1.5493  112.66  -71.77  113.16   1.3868
IC   O4   C3   *C4  H41    1.3868  113.16 -124.93  107.98   1.1179
IC   H41  C3   *C4  H42    1.1179  107.98 -112.45  102.71   1.1552
IC   C3   C4   O4   HO4    1.6033  113.16   61.41  112.22   0.9955
PATC FIRS NONE LAST NONE

RESI LTHROL         0.000  ! L-THReitOL
GROUP                      !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROUP                      !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !         H41-C4-H42
ATOM HO2  HCP1      0.420  !             |
GROUP                      !             O4-HO4
ATOM C3   CC312     0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROUP                      !
ATOM C4   CC322     0.050  !
ATOM H41  HCA2      0.090  !
ATOM H42  HCA2      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H41       C4   O4
BOND O4   HO4       C4   H42
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6051  108.42 -178.14  117.74   1.4808
IC   O1   C2   *C1  H11    1.3860  112.31  116.93  101.78   1.0899
IC   O1   C2   *C1  H12    1.3860  112.31 -117.34  102.31   1.1502
IC   C2   C1   O1   HO1    1.6051  112.31  -79.47   99.92   0.9436
IC   O1   C1   C2   C3     1.3860  112.31   59.93  108.42   1.6250
IC   C3   C1   *C2  O2     1.6250  108.42  126.18  114.04   1.4167
IC   O2   C1   *C2  H2     1.4167  114.04  127.02  110.02   1.1273
IC   C1   C2   O2   HO2    1.6051  114.04   58.65  114.59   0.9324
IC   C4   C2   *C3  O3     1.4808  117.74 -120.55  109.09   1.4175
IC   O3   C2   *C3  H3     1.4175  109.09 -120.37  108.92   1.1156
IC   C2   C3   O3   HO3    1.6250  109.09   59.06  103.30   0.9300
IC   C2   C3   C4   O4     1.6250  117.74   62.09  112.92   1.4559
IC   O4   C3   *C4  H42    1.4559  112.92  114.71  113.36   1.1171
IC   H42  C3   *C4  H41    1.1171  113.36  120.10  117.05   1.0813
IC   C3   C4   O4   HO4    1.4808  112.92  -64.44  109.22   0.9634
PATC FIRS NONE LAST NONE

RESI MRIBOL         0.000  ! Meso-RIBitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !         H51-C5-H52
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !             O5-HO5
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC322     0.050  !
ATOM H51  HCA2      0.090  !
ATOM H52  HCA2      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51
BOND C5   O5        O5   HO5       C5   H52
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5589  110.56 -163.15  113.22   1.6303
IC   O1   C2   *C1  H11    1.4222  116.80  124.61  105.66   1.1281
IC   O1   C2   *C1  H12    1.4222  116.80 -117.60  105.48   1.1051
IC   C2   C1   O1   HO1    1.5589  116.80 -164.04  112.13   0.9841
IC   O1   C1   C2   C3     1.4222  116.80   66.64  110.56   1.5250
IC   C3   C1   *C2  O2     1.5250  110.56 -113.04  103.83   1.4235
IC   O2   C1   *C2  H2     1.4235  103.83 -118.87  113.85   1.0963
IC   C1   C2   O2   HO2    1.5589  103.83   20.73   96.42   0.9656
IC   C4   C2   *C3  O3     1.6303  113.22 -126.84  108.09   1.4090
IC   O3   C2   *C3  H3     1.4090  108.09 -113.93  107.34   1.1051
IC   C2   C3   O3   HO3    1.5250  108.09  174.85  107.58   0.9853
IC   C2   C3   C4   C5     1.5250  113.22  -55.42  109.40   1.5351
IC   C5   C3   *C4  O4     1.5351  109.40 -125.27  107.97   1.4431
IC   O4   C3   *C4  H4     1.4431  107.97 -115.10  109.87   1.1304
IC   C3   C4   O4   HO4    1.6303  107.97  164.00   99.47   0.9714
IC   C3   C4   C5   O5     1.6303  109.40  177.89  110.44   1.4060
IC   O5   C4   *C5  H51    1.4060  110.44 -120.82  110.24   1.1278
IC   H51  C4   *C5  H52    1.1278  110.24 -118.19  116.45   1.1298
IC   C4   C5   O5   HO5    1.5351  110.44 -149.39  107.20   0.9880
PATC FIRS NONE LAST NONE

RESI DARAOL         0.000  ! D-ARAbitOL (same as lyxitol)
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !         H51-C5-H52
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !             O5-HO5
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC322     0.050  !
ATOM H51  HCA2      0.090  !
ATOM H52  HCA2      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51
BOND C5   O5        O5   HO5       C5   H52
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6056  112.65  173.24  109.58   1.5414
IC   O1   C2   *C1  H11    1.3851  114.18  118.96  103.71   1.1026
IC   O1   C2   *C1  H12    1.3851  114.18 -120.67  108.43   1.0860
IC   C2   C1   O1   HO1    1.6056  114.18  -73.78  112.70   1.0086
IC   O1   C1   C2   C3     1.3851  114.18  -47.65  112.65   1.5013
IC   C3   C1   *C2  O2     1.5013  112.65 -123.92  110.69   1.4462
IC   O2   C1   *C2  H2     1.4462  110.69 -125.35  104.98   1.1102
IC   C1   C2   O2   HO2    1.6056  110.69   69.62  100.22   0.9866
IC   C4   C2   *C3  O3     1.5414  109.58  126.30  111.67   1.4412
IC   O3   C2   *C3  H3     1.4412  111.67  115.35  108.34   1.1263
IC   C2   C3   O3   HO3    1.5013  111.67   76.22   94.88   0.9539
IC   C2   C3   C4   C5     1.5013  109.58  170.70  112.68   1.5413
IC   C5   C3   *C4  O4     1.5413  112.68  123.00  105.68   1.4531
IC   O4   C3   *C4  H4     1.4531  105.68  114.88  109.48   1.1137
IC   C3   C4   O4   HO4    1.5414  105.68 -118.03  102.41   0.9501
IC   C3   C4   C5   O5     1.5414  112.68   65.14  110.15   1.4606
IC   O5   C4   *C5  H51    1.4606  110.15 -131.01  117.80   1.0534
IC   H51  C4   *C5  H52    1.0534  117.80 -114.28  114.07   1.1820
IC   C4   C5   O5   HO5    1.5413  110.15  -62.35  106.12   0.9490
PATC FIRS NONE LAST NONE

RESI LARAOL         0.000  ! L-ARAbitOL (same as lyxitol)
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !         H51-C5-H52
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !             O5-HO5
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC322     0.050  !
ATOM H51  HCA2      0.090  !
ATOM H52  HCA2      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51
BOND C5   O5        O5   HO5       C5   H52
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5163  110.17 -159.68  111.55   1.5270
IC   O1   C2   *C1  H11    1.4216  114.98  124.75  113.88   1.1363
IC   O1   C2   *C1  H12    1.4216  114.98 -117.51  109.99   1.1097
IC   C2   C1   O1   HO1    1.5163  114.98   78.09  105.93   0.9211
IC   O1   C1   C2   C3     1.4216  114.98   56.30  110.17   1.5404
IC   C3   C1   *C2  O2     1.5404  110.17  128.22  116.71   1.4565
IC   O2   C1   *C2  H2     1.4565  116.71  116.82  102.32   1.1457
IC   C1   C2   O2   HO2    1.5163  116.71  -80.57   96.32   0.9470
IC   C4   C2   *C3  O3     1.5270  111.55 -126.83  106.30   1.4622
IC   O3   C2   *C3  H3     1.4622  106.30 -117.91  108.12   1.1110
IC   C2   C3   O3   HO3    1.5404  106.30  -77.10  112.46   0.9927
IC   C2   C3   C4   C5     1.5404  111.55 -174.48  110.50   1.5672
IC   C5   C3   *C4  O4     1.5672  110.50 -127.64  113.29   1.4485
IC   O4   C3   *C4  H4     1.4485  113.29 -114.25  108.64   1.0962
IC   C3   C4   O4   HO4    1.5270  113.29  110.84  102.74   0.9758
IC   C3   C4   C5   O5     1.5270  110.50  -77.67  107.30   1.4592
IC   O5   C4   *C5  H52    1.4592  107.30  129.47  106.02   1.1807
IC   H52  C4   *C5  H51    1.1807  106.02  119.78  106.58   1.0953
IC   C4   C5   O5   HO5    1.5672  107.30   78.68  108.32   0.9484
PATC FIRS NONE LAST NONE

RESI MXYLOL         0.000  ! Meso-XYLitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !         H51-C5-H52
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !             O5-HO5
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC322     0.050  !
ATOM H51  HCA2      0.090  !
ATOM H52  HCA2      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H51
BOND C5   O5        O5   HO5       C5   H52
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5323  110.65  166.89  113.05   1.5788
IC   O1   C2   *C1  H11    1.4361  108.54  115.14  108.79   1.0730
IC   O1   C2   *C1  H12    1.4361  108.54 -124.47  109.06   1.1440
IC   C2   C1   O1   HO1    1.5323  108.54 -164.41  109.20   0.9440
IC   O1   C1   C2   C3     1.4361  108.54 -169.12  110.65   1.5607
IC   C3   C1   *C2  O2     1.5607  110.65 -123.52  110.46   1.4429
IC   O2   C1   *C2  H2     1.4429  110.46 -115.49  104.71   1.1635
IC   C1   C2   O2   HO2    1.5323  110.46  -48.09  111.45   0.9664
IC   C4   C2   *C3  O3     1.5788  113.05  130.70  109.20   1.4492
IC   O3   C2   *C3  H3     1.4492  109.20  111.37  108.76   1.1324
IC   C2   C3   O3   HO3    1.5607  109.20  -48.82  103.09   1.0049
IC   C2   C3   C4   C5     1.5607  113.05  -77.67  110.05   1.5698
IC   C5   C3   *C4  O4     1.5698  110.05 -119.84  110.05   1.4236
IC   O4   C3   *C4  H4     1.4236  110.05 -118.04  111.71   1.1318
IC   C3   C4   O4   HO4    1.5788  110.05  -33.69  112.14   0.9528
IC   C3   C4   C5   O5     1.5788  110.05 -177.74  113.29   1.4361
IC   O5   C4   *C5  H51    1.4361  113.29 -114.53  106.11   1.1050
IC   H51  C4   *C5  H52    1.1050  106.11 -122.72  106.53   1.1383
IC   C4   C5   O5   HO5    1.5698  113.29   32.43  104.43   1.0021
PATC FIRS NONE LAST NONE

RESI MALLOL         0.000  ! Meso-ALLitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU                       !
ATOM C6   CC322     0.050  !
ATOM H61  HCA2      0.090  !
ATOM H62  HCA2      0.090  !
ATOM O6   OC311    -0.650  !
ATOM HO6  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI DALTOL         0.000  ! D-ALTritOL (same as talitol)
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59 -120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42  120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI LALTOL         0.000  ! L-ALTritOL (same as talitol)
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !      HO5-O5-C5-H5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72 -120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72  120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI DGLUOL         0.000  ! D-GLUcitOL (sorbitol)
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI LGLUOL         0.000  ! L-GLUcitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !      HO5-O5-C5-H5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59 -120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42  120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72 -120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72  120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI DMANOL         0.000  ! D-MANnitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59 -120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42  120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI LMANOL         0.000  ! L-MANnitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !      HO5-O5-C5-H5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72 -120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72  120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI DGULOL         0.000  ! D-GULitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI LGULOL         0.000  ! L-GULitOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !      HO5-O5-C5-H5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59 -120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42  120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72 -120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72  120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI DIDIOL         0.000  ! D-IDItOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !      HO2-O2-C2-H2
GROU                       !             |
ATOM C2   CC312     0.140  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59 -120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42  120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI LIDIOL         0.000  ! L-IDItOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !      HO5-O5-C5-H5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72 -120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72  120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI MGALOL         0.000  ! Meso-GALacticOL
GROU                       !
ATOM C1   CC322     0.050  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !          H2-C2-O2-HO2
GROU                       !             |
ATOM C2   CC312     0.140  !      HO3-O3-C3-H3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !      HO4-O4-C4-H4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU
ATOM C6   CC322     0.050
ATOM H61  HCA2      0.090
ATOM H62  HCA2      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5600  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5300  112.00  180.00  112.00   1.4300
IC   C2   C1   O1   HO1    1.5300  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1100 !-120 for D
IC   C1   C2   O2   HO2    1.5600  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42 -120.00  111.02   1.4276 ! 120 for D
IC   C4   C2   *C3  H3     1.4276  111.02  120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20 -120.00  112.07   1.3955 ! 120 for D
IC   C5   C3   *C4  H4     1.3955  112.07  120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.4300  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9600
PATC FIRS NONE LAST NONE

RESI ALLOSE         0.000  ! D-Allose, open, free aldehdye
GROU                       !
                           !          H1   O1
                           !            \ //
ATOM C1   CC2O4     0.200  !             C1       !transferred from acetaldehyde, erh 1/09
ATOM O1   OC2D4    -0.400  !             |
ATOM H1   HCR1      0.060  !          H2-C2-O2-HO2
                           !             |
ATOM C2   CC312     0.280  !          H3-C3-O3-HO3
ATOM H2   HCA1      0.090  !             |
ATOM O2   OC311    -0.650  !          H4-C4-O4-HO4
ATOM HO2  HCP1      0.420  !             |
GROU                       !          H5-C5-O5-HO5
ATOM C3   CC312     0.140  !             |
ATOM H3   HCA1      0.090  !         H61-C6-H62
ATOM O3   OC311    -0.650  !             |
ATOM HO3  HCP1      0.420  !             O6-HO6
GROU                       !
ATOM C4   CC312     0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU                       !
ATOM C6   CC322     0.050  !
ATOM H61  HCA2      0.090  !
ATOM H62  HCA2      0.090  !
ATOM O6   OC311    -0.650  !
ATOM HO6  HCP1      0.420  !
!
BOND C1   O1        C1   H1        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
!IMPR C2  C1 O1 H1 old definition
IMPR C1 C2 O1 H1

!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6170  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5000  113.80  180.00  124.00   1.2050
IC   O1   C2   *C1  H1     1.4350  108.07  180.00  105.35   1.0997
IC   C3   C1   *C2  O2     1.5300  111.59  120.00  109.42   1.4226 ! 120 for D (in aldoses/ketoses)
IC   C3   C1   *C2  H2     1.4226  109.42 -120.00  109.09   1.1814 !-120 for D
IC   C1   C2   O2   HO2    1.6170  109.42  -60.00   99.72   0.9669
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D (in aldoses/ketoses)
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D (in aldoses/ketoses)
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D (in aldoses/ketoses)
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.0511  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9350
PATC FIRS NONE LAST NONE

RESI PSICOS         0.000  ! D-Psicose, open, free ketose
GROU                       !
ATOM C1   CC322     0.090  !             O1-HO1
ATOM H11  HCA2      0.090  !             |
ATOM H12  HCA2      0.090  !         H11-C1-H12
ATOM O1   OC311    -0.650  !             |
ATOM HO1  HCP1      0.420  !             C2=O2   !Charges similar to acetone, erh 1/09
ATOM C2   CC2O3     0.400  !             |
ATOM O2   OC2D3    -0.480  !          H3-C3-O3-HO3
                           !             |
ATOM C3   CC312     0.180  !          H4-C4-O4-HO4
ATOM H3   HCA1      0.090  !             |
ATOM O3   OC311    -0.650  !          H5-C5-O5-HO5
ATOM HO3  HCP1      0.420  !             |
GROU                       !         H61-C6-H62
ATOM C4   CC312     0.140  !             |
ATOM H4   HCA1      0.090  !             O6-HO6
ATOM O4   OC311    -0.650  !
ATOM HO4  HCP1      0.420  !
GROU                       !
ATOM C5   CC312     0.140  !
ATOM H5   HCA1      0.090  !
ATOM O5   OC311    -0.650  !
ATOM HO5  HCP1      0.420  !
GROU                       !
ATOM C6   CC322     0.050  !
ATOM H61  HCA2      0.090  !
ATOM H62  HCA2      0.090  !
ATOM O6   OC311    -0.650  !
ATOM HO6  HCP1      0.420  !
!
BOND C1   O1        C1   H11       O1   HO1       C1   H12       C1   C2
BOND C2   O2        C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H61
BOND C6   H62       C6   O6        O6   HO6       C5   O5        O5   HO5
IMPR C2  C1  C3  O2

!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.6170  111.59  180.00  110.42   1.5369
IC   C2   C3   C4   C5     1.5300  110.42  180.00  110.20   1.5320
IC   C3   C4   C5   C6     1.5369  110.20  180.00  108.72   1.5316
IC   C3   C2   C1   O1     1.5000  116.00  180.00  108.89   1.4200
IC   C2   C1   O1   HO1    1.6170  108.07  180.00  109.97   0.9462
IC   O1   C2   *C1  H11    1.4350  108.07  120.00  105.35   1.0997
IC   O1   C2   *C1  H12    1.4350  108.07 -120.00  109.50   1.1112
IC   O1   C2   *C1  H1     1.4350  108.07  180.00  105.35   1.0997
IC   C3   C1   *C2  O2     1.5300  111.59  180.00  109.42   1.4226
IC   C4   C2   *C3  O3     1.5369  110.42  120.00  111.02   1.4276 ! 120 for D (in aldoses/ketoses)
IC   C4   C2   *C3  H3     1.4276  111.02 -120.00  106.54   1.1878 !-120 for D
IC   C2   C3   O3   HO3    1.5300  111.02  -60.00   98.73   0.9915
IC   C5   C3   *C4  O4     1.5320  110.20  120.00  112.07   1.3955 ! 120 for D (in aldoses/ketoses)
IC   C5   C3   *C4  H4     1.3955  112.07 -120.00  113.60   1.0969 !-120 for D
IC   C3   C4   O4   HO4    1.5369  112.07  -60.00  103.63   0.9940
IC   C6   C4   *C5  O5     1.5316  108.72  120.00  111.89   1.3976 ! 120 for D (in aldoses/ketoses)
IC   C6   C4   *C5  H5     1.5316  108.72 -120.00  105.82   1.1468 !-120 for D
IC   C4   C5   O5   HO5    1.5320  111.89  -60.00  105.13   0.9258
IC   C4   C5   C6   O6     1.5320  108.72  180.00  105.74   1.4909
IC   O6   C5   *C6  H61    1.4909  105.74  120.00  106.59   1.0511
IC   O6   C5   *C6  H62    1.0511  106.59 -120.00  106.23   1.0677
IC   C5   C6   O6   HO6    1.5316  105.74  180.00  115.02   0.9350

RESI INI1           0.000  ! cyclic  myi-inositol
                           !
GROU                       !
ATOM C1   CC3161    0.140  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  O5-HO5   O6-HO6
ATOM HO1  HCP1      0.420  !                  |       /
GROU                       !               H5-C5----C6
ATOM C2   CC3161    0.140  !                 /      /\
ATOM H2   HCA1      0.090  !            H4  /     H6  \  H1
ATOM O2   OC311    -0.650  !              \/  HO3      \ /
ATOM HO2  HCP1      0.420  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C3   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H3   HCA1      0.090  !                  C3---C2
ATOM O3   OC311    -0.650  !                  |    |
ATOM HO3  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C4   CC3161    0.140  !
ATOM H4   HCA1      0.090  !
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C5   CC3161    0.140
ATOM H5   HCA1      0.090
ATOM O5   OC311    -0.650
ATOM HO5  HCP1      0.420
GROU
ATOM C6   CC3161    0.140
ATOM H6   HCA1      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   C6        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H6
BOND C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5530  107.31  -59.93  109.11   1.5612
IC   C2   C3   C4   C5     1.4341  109.11   59.27  114.44   1.4654
IC   C3   C2   C1   O1     1.4341  107.31 -175.79  117.69   1.4086
IC   C3   C4   C5   C6     1.5612  114.44  -55.48  109.80   1.5350
IC   C4   C5   C6   C1     1.4654  109.80   55.05  107.18   1.5598
IC   C2   C3   C4   O4     1.4341  109.11 -177.27  106.06   1.4595
IC   C3   C4   C5   O5     1.5612  114.44  171.27  114.28   1.4386
IC   C2   C3   C4   H4     1.4341  109.11  -64.25  106.39   1.1684
IC   O1   C1   C2   O2     1.4086  117.69   51.01  111.79   1.4490
IC   O1   C1   C2   H2     1.4086  117.69  -61.28   98.22   1.1105
IC   C3   C4   C5   H5     1.5612  114.44   52.34  110.34   1.0922
IC   O1   C2  *C1   H1     1.4086  117.69  121.05  110.98   1.1834
IC   O2   C1  *C2   C3     1.4490  111.79  133.20  107.31   1.4341
IC   O3   C4  *C3   H3     1.4537  110.99  114.31  113.73   1.1394
IC   O3   C2  *C3   C4     1.4537  105.59  119.36  109.11   1.5612
IC   O4   C3  *C4   C5     1.4595  106.06 -123.46  114.44   1.4654
IC   C6   C4  *C5   O5     1.5350  109.80 -133.25  114.28   1.4386
IC   C4   C5   O5   HO5    1.4654  114.28  -73.20  108.55   0.9726
IC   C4   C5   C6   O6     1.4654  109.80 -179.24  110.87   1.4043
IC   C2   C1   O1   HO1    1.5530  117.69 -165.05  114.27   0.9451
IC   C1   C2   O2   HO2    1.5530  111.79  -31.80  115.65   0.9404
IC   C2   C3   O3   HO3    1.4341  105.59   37.19  107.10   0.9920
IC   C3   C4   O4   HO4    1.5612  106.06   35.00  105.15   0.9686
IC   C5   C6   O6   HO6    1.5350  110.87   51.35  112.65   0.9879
IC   C4   C5   C6   H6     1.4654  109.80  -58.40  111.34   1.0796
PATC FIRS NONE LAST NONE


RESI INI2           0.000  ! cyclic  epi-inositol
                           !
GROU                       !
ATOM C1   CC3161    0.140  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  O5-HO5   O6-HO6
ATOM HO1  HCP1      0.420  !                  |       /
GROU                       !               H5-C5----C6
ATOM C5   CC3161    0.140  !                 /      /\
ATOM H5   HCA1      0.090  !            H4  /     H6  \  H1
ATOM O5   OC311    -0.650  !              \/  HO3      \ /
ATOM HO5  HCP1      0.420  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC3161    0.140
ATOM H6   HCA1      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   C6        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H6
BOND C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5857  105.54  -52.21  116.84   1.4863
IC   C2   C3   C4   C5     1.5491  116.84   53.10  109.72   1.4862
IC   C3   C2   C1   O1     1.5491  105.54  178.07  111.80   1.4160
IC   C3   C4   C5   C6     1.4863  109.72  -55.09  112.05   1.5150
IC   C4   C5   C6   C1     1.4862  112.05   61.73  109.25   1.4866
IC   C2   C3   C4   O4     1.5491  116.84  173.26  112.79   1.4481
IC   C3   C4   C5   O5     1.4863  109.72 -177.93  114.90   1.4564
IC   C2   C3   C4   H4     1.5491  116.84  -66.87  112.11   1.0857
IC   O1   C1   C2   O2     1.4160  111.80   61.23  107.20   1.3789
IC   O1   C1   C2   H2     1.4160  111.80  -61.61  111.15   1.0970
IC   C3   C4   C5   H5     1.4863  109.72   61.83  105.37   1.1096
IC   O1   C2  *C1   H1     1.4160  111.80  111.42  103.32   1.1097
IC   O2   C1  *C2   C3     1.3789  107.20  116.84  105.54   1.5491
IC   O3   C4  *C3   H3     1.4319  107.22  119.50  102.96   1.1864
IC   O3   C2  *C3   C4     1.4319  107.38  120.40  116.84   1.4863
IC   O4   C3  *C4   C5     1.4481  112.79 -120.16  109.72   1.4862
IC   C6   C4  *C5   O5     1.5150  112.05 -122.84  114.90   1.4564
IC   C4   C5   O5   HO5    1.4862  114.90  -35.31  106.98   0.9716
IC   C4   C5   C6   O6     1.4862  112.05  -67.61  111.78   1.4447
IC   C2   C1   O1   HO1    1.5857  111.80  -81.89  102.48   0.9902
IC   C1   C2   O2   HO2    1.5857  107.20   21.01  116.73   0.9638
IC   C2   C3   O3   HO3    1.5491  107.38   22.82  110.10   0.9389
IC   C3   C4   O4   HO4    1.4863  112.79   65.14  100.89   0.9815
IC   C5   C6   O6   HO6    1.5150  111.78  -69.76  108.04   0.9678
IC   C4   C5   C6   H6     1.4862  112.05  179.59  105.14   1.1218
PATC FIRS NONE LAST NONE

RESI INI3           0.000  ! cyclic  allo-inositol
                           !
GROU                       !
ATOM C1   CC3161    0.140  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  O5-HO5   O6-HO6
ATOM HO1  HCP1      0.420  !                  |       /
GROU                       !               H5-C5----C6
ATOM C5   CC3161    0.140  !                 /      /\
ATOM H5   HCA1      0.090  !            H4  /     H6  \  H1
ATOM O5   OC311    -0.650  !              \/  HO3      \ /
ATOM HO5  HCP1      0.420  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC3161    0.140
ATOM H6   HCA1      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   C6        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H6
BOND C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5975  112.20   52.30  109.96   1.5735
IC   C2   C3   C4   C5     1.5893  109.96  -50.28  112.65   1.5205
IC   C3   C2   C1   O1     1.5893  112.20   62.08  109.30   1.4095
IC   C3   C4   C5   C6     1.5735  112.65   52.32  114.65   1.5455
IC   C4   C5   C6   C1     1.5205  114.65  -54.93  111.58   1.5167
IC   C2   C3   C4   O4     1.5893  109.96   72.50  110.08   1.4172
IC   C3   C4   C5   O5     1.5735  112.65  177.95  112.67   1.4182
IC   C2   C3   C4   H4     1.5893  109.96 -171.59  106.26   1.0989
IC   C1   C2   C3   H3     1.5975  112.20  -65.52  111.91   1.0875
IC   O1   C1   C2   O2     1.4095  109.30  -69.67  112.98   1.3843
IC   C1   C2   C3   O3     1.5975  112.20  174.94  109.61   1.4280
IC   O1   C1   C2   H2     1.4095  109.30  173.79  101.66   1.0913
IC   C3   C4   C5   H5     1.5735  112.65  -70.51  113.19   1.0991
IC   O1   C2  *C1   H1     1.4095  109.30  124.45  105.27   1.0988
IC   O2   C1  *C2   C3     1.3843  112.98  131.75  112.20   1.5893
IC   O3   C4  *C3   H3     1.4280  111.28 -117.07  106.24   1.0875
IC   O3   C2  *C3   C4     1.4280  109.61 -122.64  109.96   1.5735
IC   O4   C3  *C4   C5     1.4172  110.08 -122.78  112.65   1.5205
IC   C6   C4  *C5   O5     1.5455  114.65  125.63  112.67   1.4182
IC   C4   C5   O5   HO5    1.5205  112.67  -63.56   98.13   0.9831
IC   C4   C5   C6   O6     1.5205  114.65   68.97  107.64   1.4395
IC   C2   C1   O1   HO1    1.5975  109.30   83.42  109.23   0.9576
IC   C1   C2   O2   HO2    1.5975  112.98 -136.65  106.93   0.9786
IC   C2   C3   O3   HO3    1.5893  109.61   86.54  109.26   0.9444
IC   C3   C4   O4   HO4    1.5735  110.08   51.12  110.65   0.9693
IC   C5   C6   O6   HO6    1.5455  107.64  -32.04  106.51   0.9912
IC   C4   C5   C6   H6     1.5205  114.65 -170.89  104.65   1.0958
PATC FIRS NONE LAST NONE

RESI INI4           0.000  ! cyclic  l-chiro-inositol
                           !
GROU                       !
ATOM C1   CC3161    0.140  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  O5-HO5   O6-HO6
ATOM HO1  HCP1      0.420  !                  |       /
GROU                       !               H5-C5----C6
ATOM C5   CC3161    0.140  !                 /      /\
ATOM H5   HCA1      0.090  !            H4  /     H6  \  H1
ATOM O5   OC311    -0.650  !              \/  HO3      \ /
ATOM HO5  HCP1      0.420  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC3161    0.140
ATOM H6   HCA1      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   C6        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H6
BOND C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.5740  105.16   58.42  113.42   1.4855
IC   C2   C3   C4   C5     1.4644  113.42  -53.08  113.80   1.5305
IC   C3   C2   C1   O1     1.4644  105.16   63.40  115.79   1.3814
IC   C3   C4   C5   C6     1.4855  113.80   46.77  109.75   1.5215
IC   C4   C5   C6   C1     1.5305  109.75  -53.36  110.80   1.4416
IC   C2   C3   C4   O4     1.4644  113.42  178.17  113.65   1.4325
IC   C3   C4   C5   O5     1.4855  113.80  169.65  113.09   1.4286
IC   C2   C3   C4   H4     1.4644  113.42   59.58  110.61   1.1498
IC   C1   C2   C3   H3     1.5740  105.16  -57.64  110.94   1.1157
IC   O1   C1   C2   O2     1.3814  115.79  -59.46  109.52   1.3913
IC   C1   C2   C3   O3     1.5740  105.16  179.81  108.46   1.4338
IC   O1   C1   C2   H2     1.3814  115.79 -179.44  103.85   1.0993
IC   C3   C4   C5   H5     1.4855  113.80  -71.41  107.97   1.1124
IC   O1   C2  *C1   H1     1.3814  115.79  115.70  104.48   1.1174
IC   O2   C1  *C2   C3     1.3913  109.52  122.85  105.16   1.4644
IC   O3   C4  *C3   H3     1.4338  109.12 -118.63  103.56   1.1157
IC   O3   C2  *C3   C4     1.4338  108.46 -121.39  113.42   1.4855
IC   O4   C3  *C4   C5     1.4325  113.65  128.74  113.80   1.5305
IC   C6   C4  *C5   O5     1.5215  109.75  122.89  113.09   1.4286
IC   C4   C5   O5   HO5    1.5305  113.09  -85.28  109.66   0.9400
IC   C4   C5   C6   O6     1.5305  109.75   68.97  109.31   1.4497
IC   C2   C1   O1   HO1    1.5740  115.79   69.79  102.92   0.9892
IC   C1   C2   O2   HO2    1.5740  109.52  139.42  115.26   0.9357
IC   C2   C3   O3   HO3    1.4644  108.46 -162.07  107.98   0.9637
IC   C3   C4   O4   HO4    1.4855  113.65  166.02   99.93   0.9451
IC   C5   C6   O6   HO6    1.5215  109.31  152.41  113.08   0.9748
IC   C4   C5   C6   H6     1.5305  109.75 -168.18  103.15   1.1311
PATC FIRS NONE LAST NONE

RESI INI5           0.000  ! cyclic  muco-inositol
                           !
GROU                       !
ATOM C1   CC3161    0.140  !
ATOM H1   HCA1      0.090  !
ATOM O1   OC311    -0.650  !                  O5-HO5   O6-HO6
ATOM HO1  HCP1      0.420  !                  |       /
GROU                       !               H5-C5----C6
ATOM C5   CC3161    0.140  !                 /      /\
ATOM H5   HCA1      0.090  !            H4  /     H6  \  H1
ATOM O5   OC311    -0.650  !              \/  HO3      \ /
ATOM HO5  HCP1      0.420  !               C4 |        C1
GROU                       !              / \ O3   H2 /  \
ATOM C2   CC3161    0.140  !        HO4-O4   \|    | /    O1-HO1
ATOM H2   HCA1      0.090  !                  C3---C2
ATOM O2   OC311    -0.650  !                  |    |
ATOM HO2  HCP1      0.420  !                  H3   O2-HO2
GROU                       !
ATOM C3   CC3161    0.140  !
ATOM H3   HCA1      0.090  !
ATOM O3   OC311    -0.650  !
ATOM HO3  HCP1      0.420  !
GROU
ATOM C4   CC3161    0.140
ATOM H4   HCA1      0.090
ATOM O4   OC311    -0.650
ATOM HO4  HCP1      0.420
GROU
ATOM C6   CC3161    0.140
ATOM H6   HCA1      0.090
ATOM O6   OC311    -0.650
ATOM HO6  HCP1      0.420
!
BOND C1   O1        C1   H1        O1   HO1       C1   C6        C1   C2
BOND C2   H2        C2   O2        O2   HO2       C2   C3        C3   H3
BOND C3   O3        O3   HO3       C3   C4        C4   H4        C4   O4
BOND O4   HO4       C4   C5        C5   H5        C5   C6        C6   H6
BOND C6   O6        O6   HO6       C5   O5        O5   HO5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   C1   C2   C3   C4     1.4979  109.56   52.88  109.76   1.4642
IC   C2   C3   C4   C5     1.5120  109.76  -61.62  111.99   1.4932
IC   C3   C2   C1   O1     1.5120  109.56  175.45  111.65   1.4353
IC   C3   C4   C5   C6     1.4642  111.99   64.66  106.41   1.5193
IC   C4   C5   C6   C1     1.4932  106.41  -59.87  108.52   1.4864
IC   C2   C3   C4   O4     1.5120  109.76   70.28  114.33   1.4063
IC   C3   C4   C5   O5     1.4642  111.99 -172.02  111.44   1.4489
IC   C2   C3   C4   H4     1.5120  109.76 -179.72  112.06   1.1357
IC   C1   C2   C3   H3     1.4979  109.56  169.46  107.46   1.1292
IC   O1   C1   C2   O2     1.4353  111.65  -52.78  120.83   1.4150
IC   C1   C2   C3   O3     1.4979  109.56  -77.37  115.42   1.4650
IC   O1   C1   C2   H2     1.4353  111.65   62.49  105.79   1.1543
IC   C3   C4   C5   H5     1.4642  111.99  -50.16  105.18   1.1938
IC   O1   C2  *C1   H1     1.4353  111.65 -105.08  101.84   1.1025
IC   O2   C1  *C2   C3     1.4150  120.83 -131.78  109.56   1.5120
IC   O3   C4  *C3   H3     1.4650  113.83  112.33  107.48   1.1292
IC   O3   C2  *C3   C4     1.4650  115.42  130.25  109.76   1.4642
IC   O4   C3  *C4   C5     1.4063  114.33 -131.90  111.99   1.4932
IC   C6   C4  *C5   O5     1.5193  106.41  123.31  111.44   1.4489
IC   C4   C5   O5   HO5    1.4932  111.44 -170.85  112.60   0.9756
IC   C4   C5   C6   O6     1.4932  106.41  179.19  112.32   1.3870
IC   C2   C1   O1   HO1    1.4979  111.65  -13.46  112.02   0.9797
IC   C1   C2   O2   HO2    1.4979  120.83  -83.39  101.92   0.9639
IC   C2   C3   O3   HO3    1.5120  115.42  -54.05  119.02   0.9777
IC   C3   C4   O4   HO4    1.4642  114.33 -173.03  102.19   0.9893
IC   C5   C6   O6   HO6    1.5193  112.32  154.66  104.77   0.9679
IC   C4   C5   C6   H6     1.4932  106.41   59.35  113.49   1.0572
PATC FIRS NONE LAST NONE

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! Furanose monosaccharides; erh 10/24/07!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

RESI ADEO         0.00  !  alpha-Deoxy-Ribose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  H21 H22
ATOM HO5  HCP1    0.42  !
GROUP                   !
ATOM C2   CC3251 -0.18  !
ATOM H21  HCA2    0.09  !
ATOM H22  HCA2    0.09  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H21  C2 H22  C2 C3
BOND C3 H3  C3 O3   O3 HO3  C3 C4
BOND C4 H4  C4 O4   C4 C5   C5 H51
BOND C5 H52  C5 O5  O5 HO5
! IC table; from minimized geometry
IC C4   O4   C1   C2   1.4309  108.67  -19.01  106.25   1.5278
IC O4   C1   C2   C3   1.4258  106.25   -8.82  103.23   1.5178
IC C1   C2   C3   C4   1.5278  103.23   31.05  101.83   1.5232
IC C3   O4  *C4   C5   1.5232  101.44  124.05  113.01   1.5448
IC C3   O4  *C4   H4   1.5232  101.44 -115.42  106.74   1.1134
IC O4   C4   C5   O5   1.4309  113.01 -178.27  111.12   1.4304
IC C4   C5   O5   HO5  1.5448  111.12  -87.73  110.40   0.9643
IC O4   C4  *C5   H51  2.4824   32.04   59.71  109.84   1.1020
IC O4   C4  *C5   H52  2.4824   32.04  -58.37  108.86   1.1027
IC C2   O4  *C1   O1   1.5278  106.25  119.87  110.66   1.3905
IC O4   C1   O1   HO1  1.4258  110.66   60.11  106.63   0.9584
IC C2   O4  *C1   H1   1.5278  106.25 -119.86  107.45   1.1137
IC C3   C1  *C2   H21  1.5178  103.23  118.42  111.24   1.1030
IC C3   C1  *C2   H22  1.5178  103.23 -122.05  112.95   1.0962
IC C2   C4  *C3   O3   1.5178  101.83 -120.07  112.49   1.4116
IC C4   C3   O3   HO3  1.5232  112.49  -53.93  107.21   0.9673
IC C2   C4  *C3   H3   1.5178  101.83  117.41  109.93   1.1144

RESI BDEO         0.00  !  beta-Deoxy-Ribose
GROUP                   !
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    O1--HO1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   H1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  H21 H22
ATOM HO5  HCP1    0.42  !
GROUP                   !
ATOM C2   CC3251 -0.18  !
ATOM H21  HCA2    0.09  !
ATOM H22  HCA2    0.09  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H21  C2 H22  C2 C3
BOND C3 H3  C3 O3   O3 HO3  C3 C4
BOND C4 H4  C4 O4   C4 C5   C5 H51
BOND C5 H52  C5 O5  O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4309  108.67  -19.01  106.25   1.5278
IC O4   C1   C2   C3   1.4258  106.25   -8.82  103.23   1.5178
IC C1   C2   C3   C4   1.5278  103.23   31.05  101.83   1.5232
IC C3   O4  *C4   C5   1.5232  101.44  124.05  113.01   1.5448
IC C3   O4  *C4   H4   1.5232  101.44 -115.42  106.74   1.1134
IC O4   C4   C5   O5   1.4309  113.01 -178.27  111.12   1.4304
IC C4   C5   O5   HO5  1.5448  111.12  -87.73  110.40   0.9643
IC O4   C4  *C5   H51  2.4824   32.04   59.71  109.84   1.1020
IC O4   C4  *C5   H52  2.4824   32.04  -58.37  108.86   1.1027
IC C2   O4  *C1   O1   1.5278  106.25 -119.87  110.66   1.3905
IC O4   C1   O1   HO1  1.4258  110.66   60.11  106.63   0.9584
IC C2   O4  *C1   H1   1.5278  106.25  119.86  107.45   1.1137
IC C3   C1  *C2   H21  1.5178  103.23  118.42  111.24   1.1030
IC C3   C1  *C2   H22  1.5178  103.23 -122.05  112.95   1.0962
IC C2   C4  *C3   O3   1.5178  101.83 -120.07  112.49   1.4116
IC C4   C3   O3   HO3  1.5232  112.49  -53.93  107.21   0.9673
IC C2   C4  *C3   H3   1.5178  101.83  117.41  109.93   1.1144


RESI ARIB         0.00  !  alpha-Ribose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  O2 H2
ATOM HO5  HCP1    0.42  !                           |
GROUP                   !                          HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4343  107.06  -43.51  102.91   1.5564
IC O4   C1   C2   C3   1.4227  102.91   29.68  103.27   1.5615
IC C1   C2   C3   C4   1.5564  103.27   -6.90  103.97   1.5386
IC C3   O4  *C4   C5   1.5386  104.85  125.17  112.30   1.5446
IC C3   O4  *C4   H4   1.5386  104.85 -116.42  106.12   1.1143
IC O4   C4   C5   O5   1.4343  112.30 -178.59  110.88   1.4293
IC C4   C5   O5   HO5  1.5446  110.88  -86.85  110.49   0.9639
IC O5   C4  *C5   H51  1.4293  110.88  119.78  108.95   1.1027
IC O5   C4  *C5   H52  1.4293  110.88 -122.02  109.96   1.1020
IC C2   O4  *C1   O1   1.5564  102.91  122.54  109.76   1.4025
IC O4   C1   O1   HO1  1.4227  109.76   66.79  107.33   0.9584
IC C2   O4  *C1   H1   1.5564  102.91 -117.68  108.69   1.1117
IC C3   C1  *C2   H2   1.5615  103.27 -113.35  106.87   1.1124
IC C3   C1  *C2   O2   1.5615  103.27  127.46  116.16   1.4278
IC C1   C2   O2   HO2  1.5564  116.16  -81.77  106.00   0.9665
IC C2   C4  *C3   O3   1.5615  103.97 -125.04  111.07   1.4263
IC C2   C4  *C3   H3   1.5615  103.97  115.28  109.94   1.1126
IC C4   C3   O3   HO3  1.5386  111.07  -77.15  108.40   0.9644
IC C2   C4  *C3   H4   1.5615  103.97  -95.69   28.61   2.1867

RESI BRIB         0.00  !  beta-Ribose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    O1--HO1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   H1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  O2 H2
ATOM HO5  HCP1    0.42  !                           |
GROUP                   !                          HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4343  107.06  -43.51  102.91   1.5564
IC O4   C1   C2   C3   1.4227  102.91   29.68  103.27   1.5615
IC C1   C2   C3   C4   1.5564  103.27   -6.90  103.97   1.5386
IC C3   O4  *C4   C5   1.5386  104.85  125.17  112.30   1.5446
IC C3   O4  *C4   H4   1.5386  104.85 -116.42  106.12   1.1143
IC O4   C4   C5   O5   1.4343  112.30 -178.59  110.88   1.4293
IC C4   C5   O5   HO5  1.5446  110.88  -86.85  110.49   0.9639
IC O5   C4  *C5   H51  1.4293  110.88  119.78  108.95   1.1027
IC O5   C4  *C5   H52  1.4293  110.88 -122.02  109.96   1.1020
IC C2   O4  *C1   O1   1.5564  102.91 -122.54  109.76   1.4025
IC O4   C1   O1   HO1  1.4227  109.76   66.79  107.33   0.9584
IC C2   O4  *C1   H1   1.5564  102.91  117.68  108.69   1.1117
IC C3   C1  *C2   H2   1.5615  103.27 -113.35  106.87   1.1124
IC C3   C1  *C2   O2   1.5615  103.27  127.46  116.16   1.4278
IC C1   C2   O2   HO2  1.5564  116.16  -81.77  106.00   0.9665
IC C2   C4  *C3   O3   1.5615  103.97 -125.04  111.07   1.4263
IC C2   C4  *C3   H3   1.5615  103.97  115.28  109.94   1.1126
IC C4   C3   O3   HO3  1.5386  111.07  -77.15  108.40   0.9644
IC C2   C4  *C3   H4   1.5615  103.97  -95.69   28.61   2.1867

RESI AARB         0.00  !  alpha-Arabinose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  H2 O2
ATOM HO5  HCP1    0.42  !                               |
GROUP                   !                              HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4319  108.67  -17.05  106.71   1.5578
IC O4   C1   C2   C3   1.4302  106.71  -10.12  102.15   1.5355
IC C1   C2   C3   C4   1.5578  102.15   31.25  101.91   1.5267
IC C3   O4  *C4   C5   1.5267  102.62  124.20  112.49   1.5454
IC C3   O4  *C4   H4   1.5267  102.62 -115.89  106.69   1.1135
IC O4   C4   C5   O5   1.4319  112.49 -179.23  111.10   1.4305
IC C4   C5   O5   HO5  1.5454  111.10  -93.06  110.47   0.9646
IC O5   C4  *C5   H51  1.4305  111.10  119.95  108.87   1.1029
IC O5   C4  *C5   H52  1.4305  111.10 -122.01  109.82   1.1021
IC C2   O4  *C1   O1   1.5578  106.71  122.01  110.02   1.3992
IC O4   C1   O1   HO1  1.4302  110.02   65.19  106.88   0.9590
IC C2   O4  *C1   H1   1.5578  106.71 -118.66  107.16   1.1129
IC C3   C1  *C2   H2   1.5355  102.15  115.71  109.19   1.1138
IC C3   C1  *C2   O2   1.5355  102.15 -121.95  114.37   1.4285
IC C1   C2   O2   HO2  1.5578  114.37 -171.75  108.32   0.9638
IC C2   C4  *C3   O3   1.5355  101.91 -122.00  112.32   1.4206
IC C2   C4  *C3   H3   1.5355  101.91  116.42  109.37   1.1143
IC C4   C3   O3   HO3  1.5267  112.32  -53.24  107.21   0.9692
IC C2   C4  *C3   H4   1.5355  101.91  -71.04   28.67   2.1783

RESI BARB         0.00  !  beta-Arabinose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !              HO3--O3  H3  H2 O2
ATOM HO5  HCP1    0.42  !                               |
GROUP                   !                              HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4319  108.67  -17.05  106.71   1.5578
IC O4   C1   C2   C3   1.4302  106.71  -10.12  102.15   1.5355
IC C1   C2   C3   C4   1.5578  102.15   31.25  101.91   1.5267
IC C3   O4  *C4   C5   1.5267  102.62  124.20  112.49   1.5454
IC C3   O4  *C4   H4   1.5267  102.62 -115.89  106.69   1.1135
IC O4   C4   C5   O5   1.4319  112.49 -179.23  111.10   1.4305
IC C4   C5   O5   HO5  1.5454  111.10  -93.06  110.47   0.9646
IC O5   C4  *C5   H51  1.4305  111.10  119.95  108.87   1.1029
IC O5   C4  *C5   H52  1.4305  111.10 -122.01  109.82   1.1021
IC C2   O4  *C1   O1   1.5578  106.71 -122.01  110.02   1.3992
IC O4   C1   O1   HO1  1.4302  110.02   65.19  106.88   0.9590
IC C2   O4  *C1   H1   1.5578  106.71  118.66  107.16   1.1129
IC C3   C1  *C2   H2   1.5355  102.15  115.71  109.19   1.1138
IC C3   C1  *C2   O2   1.5355  102.15 -121.95  114.37   1.4285
IC C1   C2   O2   HO2  1.5578  114.37 -171.75  108.32   0.9638
IC C2   C4  *C3   O3   1.5355  101.91 -122.00  112.32   1.4206
IC C2   C4  *C3   H3   1.5355  101.91  116.42  109.37   1.1143
IC C4   C3   O3   HO3  1.5267  112.32  -53.24  107.21   0.9692
IC C2   C4  *C3   H4   1.5355  101.91  -71.04   28.67   2.1783

RESI ALYF         0.00  !  alpha-Lyxofuranose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !                    H3  O3  H2 O2
ATOM HO5  HCP1    0.42  !                        |      |
GROUP                   !                       HO3    HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4315  107.76  -22.45  106.42   1.5606
IC O4   C1   C2   C3   1.4298  106.42   -6.06  102.41   1.5494
IC C1   C2   C3   C4   1.5606  102.41   29.67  101.01   1.5315
IC C3   O4  *C4   C5   1.5315  102.23  127.07  113.37   1.5469
IC C3   O4  *C4   H4   1.5315  102.23 -114.55  106.16   1.1145
IC O4   C4   C5   O5   1.4315  113.37  172.78  110.88   1.4279
IC C4   C5   O5   HO5  1.5469  110.88  -89.23  111.11   0.9627
IC O5   C4  *C5   H51  1.4279  110.88  120.67  109.96   1.1012
IC O5   C4  *C5   H52  1.4279  110.88 -120.92  109.55   1.1021
IC C2   O4  *C1   O1   1.5606  106.42  121.62  109.95   1.3992
IC O4   C1   O1   HO1  1.4298  109.95   66.51  107.28   0.9594
IC C2   O4  *C1   H1   1.5606  106.42 -119.08  107.39   1.1123
IC C3   C1  *C2   H2   1.5494  102.41  115.35  109.45   1.1122
IC C3   C1  *C2   O2   1.5494  102.41 -123.37  114.05   1.4282
IC C1   C2   O2   HO2  1.5606  114.05  104.03  106.69   0.9675
IC C2   C4  *C3   O3   1.5494  101.01  118.58  111.21   1.4279
IC C2   C4  *C3   H3   1.5494  101.01 -119.18  112.30   1.1095
IC C4   C3   O3   HO3  1.5315  111.21  -32.26  108.53   0.9635
IC C2   C4  *C3   H4   1.5494  101.01  -68.34   28.96   2.1721

RESI BLYF         0.00  !  beta-Lyxofuranose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !                    H3  O3  H2 O2
ATOM HO5  HCP1    0.42  !                        |      |
GROUP                   !                       HO3    HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4315  107.76  -22.45  106.42   1.5606
IC O4   C1   C2   C3   1.4298  106.42   -6.06  102.41   1.5494
IC C1   C2   C3   C4   1.5606  102.41   29.67  101.01   1.5315
IC C3   O4  *C4   C5   1.5315  102.23  127.07  113.37   1.5469
IC C3   O4  *C4   H4   1.5315  102.23 -114.55  106.16   1.1145
IC O4   C4   C5   O5   1.4315  113.37  172.78  110.88   1.4279
IC C4   C5   O5   HO5  1.5469  110.88  -89.23  111.11   0.9627
IC O5   C4  *C5   H51  1.4279  110.88  120.67  109.96   1.1012
IC O5   C4  *C5   H52  1.4279  110.88 -120.92  109.55   1.1021
IC C2   O4  *C1   O1   1.5606  106.42 -121.62  109.95   1.3992
IC O4   C1   O1   HO1  1.4298  109.95   66.51  107.28   0.9594
IC C2   O4  *C1   H1   1.5606  106.42  119.08  107.39   1.1123
IC C3   C1  *C2   H2   1.5494  102.41  115.35  109.45   1.1122
IC C3   C1  *C2   O2   1.5494  102.41 -123.37  114.05   1.4282
IC C1   C2   O2   HO2  1.5606  114.05  104.03  106.69   0.9675
IC C2   C4  *C3   O3   1.5494  101.01  118.58  111.21   1.4279
IC C2   C4  *C3   H3   1.5494  101.01 -119.18  112.30   1.1095
IC C4   C3   O3   HO3  1.5315  111.21  -32.26  108.53   0.9635
IC C2   C4  *C3   H4   1.5494  101.01  -68.34   28.96   2.1721


RESI AXYF         0.00  !  alpha-Xylofuranose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !                    H3  O3 O2 H2
ATOM HO5  HCP1    0.42  !                        |   |
GROUP                   !                       HO3 HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4368  109.21    7.17  106.92   1.5609
IC O4   C1   C2   C3   1.4288  106.92  -29.31  100.61   1.5256
IC C1   C2   C3   C4   1.5609  100.61   38.33  101.22   1.5366
IC C3   O4  *C4   C5   1.5366  105.95  126.07  111.10   1.5466
IC C3   O4  *C4   H4   1.5366  105.95 -115.62  106.41   1.1129
IC O4   C4   C5   O5   1.4368  111.10 -170.12  111.17   1.4292
IC C4   C5   O5   HO5  1.5466  111.17  -86.81  110.69   0.9637
IC O5   C4  *C5   H51  1.4292  111.17  119.44  108.73   1.1031
IC O5   C4  *C5   H52  1.4292  111.17 -122.76  110.12   1.1017
IC C2   O4  *C1   O1   1.5609  106.92  123.12  110.19   1.4024
IC O4   C1   O1   HO1  1.4288  110.19   60.16  106.38   0.9603
IC C2   O4  *C1   H1   1.5609  106.92 -117.24  106.84   1.1130
IC C3   C1  *C2   H2   1.5256  100.61 -119.80  111.22   1.1086
IC C3   C1  *C2   O2   1.5256  100.61  116.99  113.84   1.4299
IC C1   C2   O2   HO2  1.5609  113.84   25.15  106.11   0.9678
IC C2   C4  *C3   O3   1.5256  101.22  116.82  111.32   1.4223
IC C2   C4  *C3   H3   1.5256  101.22 -120.45  112.39   1.1104
IC C4   C3   O3   HO3  1.5366  111.32   68.17  107.50   0.9664
IC C2   C4  *C3   H4   1.5256  101.22  -77.82   29.09   2.1676

RESI BXYF         0.00  !  beta-Xylofuranose
GROUP
ATOM O4   OC3C51 -0.40  !
ATOM C1   CC3152  0.34  !
ATOM H1   HCA1    0.09  !           HO5--O5
ATOM O1   OC311  -0.65  !                 \       O4
ATOM HO1  HCP1    0.42  !             H51--C5   /    \    H1
ATOM C4   CC3153  0.11  !                 / \  /      \  /
ATOM H4   HCA1    0.09  !              H52   C4        C1
GROUP                   !                   / \        / \
ATOM C5   CC321   0.05  !                 H4   \      /   O1--HO1
ATOM H51  HCA2    0.09  !                      C3----C2
ATOM H52  HCA2    0.09  !                     /  \   / \
ATOM O5   OC311  -0.65  !                    H3  O3 O2 H2
ATOM HO5  HCP1    0.42  !                        |   |
GROUP                   !                       HO3 HO2
ATOM C2   CC3151  0.14  !
ATOM H2   HCA1    0.09  !
ATOM O2   OC311  -0.65  !
ATOM HO2  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
BOND O4 C1  C1 H1   C1 O1   O1 HO1
BOND C1 C2  C2 H2   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 C5   C4 O4
BOND C5 H51 C5 H52  C5 O5   O5 HO5
! IC table; from minimized geometry*
IC C4   O4   C1   C2   1.4368  109.21    7.17  106.92   1.5609
IC O4   C1   C2   C3   1.4288  106.92  -29.31  100.61   1.5256
IC C1   C2   C3   C4   1.5609  100.61   38.33  101.22   1.5366
IC C3   O4  *C4   C5   1.5366  105.95  126.07  111.10   1.5466
IC C3   O4  *C4   H4   1.5366  105.95 -115.62  106.41   1.1129
IC O4   C4   C5   O5   1.4368  111.10 -170.12  111.17   1.4292
IC C4   C5   O5   HO5  1.5466  111.17  -86.81  110.69   0.9637
IC O5   C4  *C5   H51  1.4292  111.17  119.44  108.73   1.1031
IC O5   C4  *C5   H52  1.4292  111.17 -122.76  110.12   1.1017
IC C2   O4  *C1   O1   1.5609  106.92 -123.12  110.19   1.4024
IC O4   C1   O1   HO1  1.4288  110.19   60.16  106.38   0.9603
IC C2   O4  *C1   H1   1.5609  106.92  117.24  106.84   1.1130
IC C3   C1  *C2   H2   1.5256  100.61 -119.80  111.22   1.1086
IC C3   C1  *C2   O2   1.5256  100.61  116.99  113.84   1.4299
IC C1   C2   O2   HO2  1.5609  113.84   25.15  106.11   0.9678
IC C2   C4  *C3   O3   1.5256  101.22  116.82  111.32   1.4223
IC C2   C4  *C3   H3   1.5256  101.22 -120.45  112.39   1.1104
IC C4   C3   O3   HO3  1.5366  111.32   68.17  107.50   0.9664
IC C2   C4  *C3   H4   1.5256  101.22  -77.82   29.09   2.1676

!erh 3/19/08
RESI AFRU         0.00  !  alpha-Fructofuranose
GROUP
ATOM O5   OC3C51 -0.40  !
ATOM C2   CC3051  0.43  !              H61   H62        H11 H12
ATOM O2   OC311  -0.65  !                 \ /     O5      \ /
ATOM HO2  HCP1    0.42  !         HO6-O6--C6    /    \    C1--O1-HO1
ATOM C5   CC3153  0.11  !                   \  /      \  /
ATOM H5   HCA1    0.09  !                    C5        C2
GROUP                   !                   / \        / \
ATOM C6   CC321   0.05  !                 H5   \      /   O2--HO2
ATOM H61  HCA2    0.09  !                      C4----C3
ATOM H62  HCA2    0.09  !                     /  \   / \
ATOM O6   OC311  -0.65  !                    H4  O4 O3 H3
ATOM HO6  HCP1    0.42  !                        |   |
GROUP                   !                       HO4 HO3
ATOM C1   CC321   0.05  !
ATOM H11  HCA2    0.09  !
ATOM H12  HCA2    0.09  !
ATOM O1   OC311  -0.65  !
ATOM HO1  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
GROUP                   !
ATOM C4   CC3151  0.14  !
ATOM H4   HCA1    0.09  !
ATOM O4   OC311  -0.65  !
ATOM HO4  HCP1    0.42  !
BOND O5 C2  C2 C1   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 O4   O4 HO4
BOND C4 C5  C5 H5   C5 C6   C5 O5
BOND C6 H61 C6 H62  C6 O6   O6 HO6
BOND C1 H11 C1 H12  C1 O1   O1 HO1
! IC table; from minimized geometry*
IC C5   O5   C2   C3   1.4395  110.18   -3.87  105.48    1.5648
IC O5   C2   C3   C4   1.4336  105.48  -22.42  101.84    1.5306
IC C2   C3   C4   C5   1.5648  101.84   38.32  100.70    1.5279
IC C4   O5  *C5   C6   1.5279  103.59  125.05  112.69    1.5464
IC C4   O5  *C5   H5   1.5279  103.59 -115.88  106.71    1.1148
IC O5   C5   C6   O6   1.4395  112.69   61.06  111.04    1.4266
IC C5   C6   O6   HO6  1.5464  111.04  -54.34  109.23    0.9640
IC O6   C5  *C6   H61  1.4266  111.04  120.13  109.35    1.1026
IC O6   C5  *C6   H62  1.4266  111.04 -121.07  109.82    1.1014
IC C3   O5  *C2   O2   1.5648  105.48  118.28  109.92    1.4008
IC O5   C2   O2   HO2  1.4336  109.92   74.40  106.34    0.9587
IC C4   C2  *C3   H3   1.5306  101.84  113.46  108.58    1.1157
IC C4   C2  *C3   O3   1.5306  101.84 -124.07  116.26    1.4342
IC C2   C3   O3   HO3  1.5648  116.26 -110.77  108.92    0.9651
IC C3   C5  *C4   O4   1.5306  100.70 -121.44  112.56    1.4204
IC C3   C5  *C4   H4   1.5306  100.70  116.39  109.75    1.1135
IC C5   C4   O4   HO4  1.5279  112.56 -173.27  109.31    0.9636
IC C3   C5  *C4   H5   1.5306  100.70  -71.96   28.83    2.1752
IC C5   O5   C2   C1   1.4395  110.18 -125.10  106.36    1.5716
IC O5   C2   C1   H11  1.4336  106.36   64.27  108.72    1.1000
IC O5   C2   C1   H12  1.4336  106.36  -52.00  108.02    1.1012
IC O5   C2   C1   O1   1.4336  106.36 -172.81  115.31    1.4354
IC C2   C1   O1   HO1  1.5716  115.31  -62.37  108.51    0.9672
IC O1   C2  *C1   H11  1.4354  115.31 -122.91  108.72    1.1000
IC O1   C2  *C1   H12  1.4354  115.31  120.81  108.02    1.1012


RESI BFRU         0.00  !  beta-Fructofuranose
GROUP
ATOM O5   OC3C51 -0.40  !
ATOM C2   CC3051  0.43  !              H61   H62        H11 H12
ATOM O2   OC311  -0.65  !                 \ /     O5      \ /
ATOM HO2  HCP1    0.42  !          HO6-O6--C6   /    \    C1--O1-HO1
ATOM C5   CC3153  0.11  !                   \  /      \  /
ATOM H5   HCA1    0.09  !                    C5        C2
GROUP                   !                   / \        / \
ATOM C6   CC321   0.05  !                 H5   \      /   O2--HO2
ATOM H61  HCA2    0.09  !                      C4----C3
ATOM H62  HCA2    0.09  !                     /  \   / \
ATOM O6   OC311  -0.65  !                    H4  O4 O3 H3
ATOM HO6  HCP1    0.42  !                        |   |
GROUP                   !                       HO4 HO3
ATOM C1   CC321   0.05  !
ATOM H11  HCA2    0.09  !
ATOM H12  HCA2    0.09  !
ATOM O1   OC311  -0.65  !
ATOM HO1  HCP1    0.42  !
GROUP                   !
ATOM C3   CC3151  0.14  !
ATOM H3   HCA1    0.09  !
ATOM O3   OC311  -0.65  !
ATOM HO3  HCP1    0.42  !
GROUP                   !
ATOM C4   CC3151  0.14  !
ATOM H4   HCA1    0.09  !
ATOM O4   OC311  -0.65  !
ATOM HO4  HCP1    0.42  !
BOND O5 C2  C2 C1   C2 O2   O2 HO2
BOND C2 C3  C3 H3   C3 O3   O3 HO3
BOND C3 C4  C4 H4   C4 O4   O4 HO4
BOND C4 C5  C5 H5   C5 C6   C5 O5
BOND C6 H61 C6 H62  C6 O6   O6 HO6
BOND C1 H11 C1 H12  C1 O1   O1 HO1
! IC table; from minimized geometry*
IC C5   O5   C2   C3   1.4445  110.17   24.54  103.90    1.5535
IC O5   C2   C3   C4   1.4287  103.90  -39.46  100.37    1.5308
IC C2   C3   C4   C5   1.5535  100.37   38.82  101.99    1.5367
IC C4   O5  *C5   C6   1.5367  106.18  125.52  112.09    1.5470
IC C4   O5  *C5   H5   1.5367  106.18 -116.60  106.00    1.1142
IC O5   C5   C6   O6   1.4445  112.09   59.25  111.08    1.4266
IC C5   C6   O6   HO6  1.5470  111.08  -58.47  108.57    0.9643
IC O6   C5  *C6   H61  1.4266  111.08  120.33  109.39    1.1023
IC O6   C5  *C6   H62  1.4266  111.08 -120.82  109.55    1.1021
IC C3   O5  *C2   O2   1.5535  103.90 -118.22  109.18    1.4035
IC O5   C2   O2   HO2  1.4287  109.18  159.12  104.91    0.9617
IC C4   C2  *C3   H3   1.5308  100.37  114.40  108.58    1.1131
IC C4   C2  *C3   O3   1.5308  100.37 -122.50  115.94    1.4351
IC C2   C3   O3   HO3  1.5535  115.94  -76.65  108.79    0.9673
IC C3   C5  *C4   O4   1.5308  101.99 -122.06  112.87    1.4204
IC C3   C5  *C4   H4   1.5308  101.99  116.11  109.34    1.1142
IC C5   C4   O4   HO4  1.5367  112.87 -177.81  108.59    0.9641
IC C3   C5  *C4   H5   1.5308  101.99  -88.31   28.76    2.1807
IC C5   O5   C2   C1   1.4445  110.17  145.62  109.90    1.5622
IC O5   C2   C1   H11  1.4287  109.90   62.33  108.75    1.1018
IC O5   C2   C1   H12  1.4287  109.90  -54.09  107.90    1.1015
IC O5   C2   C1   O1   1.4287  109.90 -174.69  113.93    1.4392
IC C2   C1   O1   HO1  1.5622  113.93  -99.33  109.99    0.9653
IC O1   C2  *C1   H11  1.4392  113.93 -122.98  108.75    1.1018
IC O1   C2  *C1   H12  1.4392  113.93  120.60  107.90    1.1015


!! PATCHES for the disaccharides !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! diaxial 1<->1 linkage use for alpha,alpha(1<->1) trehalose
! crystals used for TREHAL03, YOXFOG, YOXFUM
PRES 11aa          0.22 ! axial to C1 and axial to C1' 1<->1
dele atom 1HO1
dele atom 2O1
dele atom 2HO1
ATOM 1C1  CC3162   0.29 !
ATOM 1O1  OC302   -0.36 !
ATOM 2C1  CC3162   0.29 !
BOND 1O1  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C1    1.4759  106.06  103.46  121.25   1.4128
IC   1C1  1O1  2C1  2O5    1.3408  121.25  103.54  107.68   1.4504
IC   1O1  2C1  2O5  2C5    1.4128  107.68   64.56  108.29   1.4499
IC   2O5  1O1  *2C1 2H1    1.4504  107.68 -109.80  112.98   1.0897

!axial-equatorial 1<->1 linkage for alpha,beta(1<->1) trehalose
! crystal used for TIQDUS
PRES 11ab           0.22 ! axial to C1 and equat to C1' 1<->1
dele atom 1HO1
dele atom 2O1
dele atom 2HO1
ATOM 1C1   CC3162   0.29 !
ATOM 1O1   OC302   -0.36 !
ATOM 2C1   CC3162   0.29 !
BOND 1O1  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C1    1.4879  109.36  121.75  114.93   1.3543
IC   1C1  1O1  2C1  2O5    1.4072  114.93   51.80  105.04   1.4974
IC   1O1  2C1  2O5  2C5    1.3543  105.04  167.51  110.75   1.4328
IC   2O5  1O1  *2C1 2H1    1.4974  105.04  111.19   99.50   1.1284

! equatorial-equatorial 1<->1 linkage for beta,beta (1<->) trehalose
! crystal disaccharide used for WACHOX
PRES 11bb          0.22 ! equat to C1 and equat to C1' 1<->1
dele atom 1HO1
dele atom 2O1
dele atom 2HO1
ATOM 1C1  CC3162   0.29 !
ATOM 1O1  OC302   -0.36 !
ATOM 2C1  CC3162   0.29 !
BOND 1O1  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C1    1.4568  111.54  -56.58  115.54   1.3686
IC   1C1  1O1  2C1  2O5    1.3693  115.54  -79.64  103.31   1.4023
IC   1O1  2C1  2O5  2C5    1.3686  103.31  172.18  110.20   1.4519
IC   2O5  1O1  *2C1 2H1    1.4023  103.31  127.53  109.38   1.0973

! axial-axial 1->2 linkage
! use for FABYOW axial mannopyranose
PRES 12aa           0.02 ! (i)1->2(i-1) axial at C1 and axial at C2
dele atom 1HO2
dele atom 2HO1
dele atom 2O1
ATOM 1C2  CC3161    0.09 !
ATOM 1O2  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O2  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C1  1C2  1O2  2C1    1.4748  111.74 -132.81  112.92   1.4036  ! psi
IC   1C2  1O2  2C1  2O5    1.4675  112.92   47.16  109.48   1.4290  ! phi
IC   2O5  1O2 *2C1  2C2    1.4290  109.48  124.60  110.70   1.5068
IC   2O5  1O2 *2C1  2H1    1.4290  109.48 -116.61  107.55   1.1057

! axial-equatorial 1->2 linkage
! use for RESMOR alpha mannose (1->2) beta glucose
PRES 12ab           0.02 ! (i)1->2(i-1) axial at C1 and equatorial at C2
dele atom 1HO2
dele atom 2HO1
dele atom 2O1
ATOM 1C2  CC3161    0.09 !
ATOM 1O2  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O2  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C1  1C2  1O2  2C1    1.5772  113.82  115.32  117.71   1.4039  ! psi
IC   1C2  1O2  2C1  2O5    1.4740  117.71   86.93  109.52   1.3790  ! phi
IC   2O5  1O2 *2C1  2C2    1.3790  109.52  124.61  110.68   1.5068
IC   2O5  1O2 *2C1  2H1    1.3790  109.52 -116.62  107.54   1.1057

! equatorial-axial 1->2 linkage
PRES 12ba           0.02 ! (i)1->2(i-1) equatorial at C1 and axial at C2
dele atom 1HO2
dele atom 2HO1
dele atom 2O1
ATOM 1C2  CC3161    0.09 !
ATOM 1O2  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O2  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C1  1C2  1O2  2C1    1.4742  111.77 -132.78  118.52   1.3902  ! psi
IC   1C2  1O2  2C1  2O5    1.5137  118.52 -168.07  108.63   1.4500  ! phi
IC   2O5  1O2 *2C1  2C2    1.4500  108.63 -122.09  110.89   1.5316
IC   2O5  1O2 *2C1  2H1    1.4500  108.63  121.92  111.32   1.0837

! equatorial-equatorial 1->2 linkage
PRES 12bb           0.02 ! (i)1->2(i-1) equatorial at C1 and equatorial at C2
dele atom 1HO2
dele atom 2HO1
dele atom 2O1
ATOM 1C2  CC3161    0.09 !
ATOM 1O2  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O2  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C1  1C2  1O2  2C1    1.5351  110.95  117.14  118.52   1.3902  ! psi
IC   1C2  1O2  2C1  2O5    1.5137  118.52 -168.07  108.63   1.4500  ! phi
IC   2O5  1O2 *2C1  2C2    1.4500  108.63 -122.09  110.89   1.5316
IC   2O5  1O2 *2C1  2H1    1.4500  108.63  121.92  111.32   1.0837

! axial-axial 1->3 linkage
PRES 13aa           0.02 ! (i)1->3(i-1) axial at C1 and axial at C3
dele atom 1HO3
dele atom 2HO1
dele atom 2O1
ATOM 1C3  CC3161    0.09 !
ATOM 1O3  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O3  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C2  1C3  1O3  2C1    1.5128  108.83  113.29  116.91   1.4039  ! psi
IC   1C3  1O3  2C1  2O5    1.5110  116.91   65.46  109.52   1.4630  ! phi
IC   2O5  1O3 *2C1  2C2    1.4630  109.52  124.61  110.68   1.5068
IC   2O5  1O3 *2C1  2H1    1.4630  109.52 -116.62  107.54   1.1057

!axial-equatorial 1->3 linkage
! nigerose MOGLPR
PRES 13ab           0.02 ! (i)1->3(i-1) axial at C1 and equatorial at C3
dele atom 1HO3
dele atom 2HO1
dele atom 2O1
ATOM 1C3  CC3161    0.09 !
ATOM 1O3  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O3  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C2  1C3  1O3  2C1    1.5353  112.07 -141.32  116.91   1.4039  ! psi
IC   1C3  1O3  2C1  2O5    1.5110  116.91   65.46  109.52   1.4630  ! phi
IC   2O5  1O3 *2C1  2C2    1.4630  109.52  124.61  110.68   1.5068
IC   2O5  1O3 *2C1  2H1    1.4630  109.52 -116.62  107.54   1.1057

!equatorial-axial 1->3 linkage
PRES 13ba           0.02 ! (i)1->3(i-1) equatorial at C1 and axial at C3
dele atom 1HO3
dele atom 2HO1
dele atom 2O1
ATOM 1C3  CC3161    0.09 !
ATOM 1O3  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O3  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C2  1C3  1O3  2C1    1.4976  117.50 -131.68  120.58   1.3902  ! psi
IC   1C3  1O3  2C1  2O5    1.4319  120.58 -100.16  108.63   1.4470  ! phi
IC   2O5  1O3 *2C1  2C2    1.4470  108.63 -122.09  110.89   1.5316
IC   2O5  1O3 *2C1  2H1    1.4470  108.63  121.92  111.32   1.0837

! equatorial (1->3) linkage
! LAMBIO3 beta glucose (1->3) beta glucose
PRES 13bb           0.02 ! (i)1->3(i-1) equatorial at C1 and equatorial at C3
dele atom 1HO3
dele atom 2HO1
dele atom 2O1
ATOM 1C3  CC3161    0.09 !
ATOM 1O3  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O3  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C2  1C3  1O3  2C1    1.5129  108.83 -131.68  123.77   1.3902  ! psi
IC   1C3  1O3  2C1  2O5    1.4801  123.77 -130.16  108.63   1.4780  ! phi
IC   2O5  1O3 *2C1  2C2    1.4780  108.63 -122.09  110.89   1.5316
IC   2O5  1O3 *2C1  2H1    1.4780  108.63  121.92  111.32   1.0837

! axial-axial 1->4 linkage
! use when both units are galactose
! CITSIH10
PRES 14aa           0.02 ! (i)1->4(i-1) axial at C1 and axial at C4
dele atom 1HO4
dele atom 2HO1
dele atom 2O1
ATOM 1C4  CC3161    0.09 !
ATOM 1O4  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O4  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C3  1C4  1O4  2C1    1.5075  110.40  -86.29  119.44   1.4036  ! psi
IC   1C4  1O4  2C1  2O5    1.4716  119.44  133.57  109.48   1.4490  ! phi
IC   2O5  1O4 *2C1  2C2    1.4490  109.48  124.57  110.72   1.5065
IC   2O5  1O4 *2C1  2H1    1.4490  109.48 -116.61  107.55   1.1057


! axial-equatorial 1->4 linkage
! use for MALTOS11
PRES 14ab           0.02 ! (i)1->4(i-1) axial at C1 and equatorial at C4
dele atom 1HO4
dele atom 2HO1
dele atom 2O1
ATOM 1C4  CC3161    0.09 !
ATOM 1O4  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O4  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C3  1C4  1O4  2C1    1.5010  117.73   72.71  118.66   1.4036  ! psi
IC   1C4  1O4  2C1  2O5    1.4919  118.66   48.64  109.48   1.4570  ! phi
IC   2O5  1O4 *2C1  2C2    1.4570  109.48  124.57  110.72   1.5065
IC   2O5  1O4 *2C1  2H1    1.4570  109.48 -116.61  107.55   1.1057

! equatorial-axial 1->4 linkage
PRES 14ba           0.02 ! (i)1->4(i-1) equatorial at C1 and axial at C4
dele atom 1HO4
dele atom 2HO1
dele atom 2O1
ATOM 1C4  CC3161    0.09 !
ATOM 1O4  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O4  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C3  1C4  1O4  2C1    1.5071  110.40  -86.30  121.00   1.3902  ! psi
IC   1C4  1O4  2C1  2O5    1.4560  121.00 -130.97  108.63   1.4470  ! phi
IC   2O5  1O4 *2C1  2C2    1.4470  108.63 -122.09  110.89   1.5316
IC   2O5  1O4 *2C1  2H1    1.4470  108.63  121.92  111.32   1.0837

! equatorial-equatorial 1->4 linkage
! LACTOS03, EYOCUQ01, CELLOB01
PRES 14bb           0.02 ! (i)1->4(i-1) equatorial at C1 and equatorial at C4
dele atom 1HO4
dele atom 2HO1
dele atom 2O1
ATOM 1C4  CC3161    0.09 !
ATOM 1O4  OC301    -0.36 !
ATOM 2C1  CC3162    0.29 !
BOND 1O4  2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C3  1C4  1O4  2C1    1.5009  110.76   81.86  121.00   1.3902  ! psi
IC   1C4  1O4  2C1  2O5    1.4560  121.00 -130.97  108.63   1.4470  ! phi
IC   2O5  1O4 *2C1  2C2    1.4470  108.63 -122.09  110.89   1.5316
IC   2O5  1O4 *2C1  2H1    1.4470  108.63  121.92  111.32   1.0837

! axial-equatorial 1->6 linkage
! MELBM01
! galactose and glucose
! alpha,beta mellibiose hydrate
PRES 16ab          -0.07 ! (i)1->6(i-1) axial at C1 and equatorial at C6
dele atom 1HO6
dele atom 2HO1
dele atom 2O1
ATOM 1C6   CC321    0.00 !
ATOM 1O6   OC301   -0.36 !
ATOM 2C1   CC3162   0.29 !
BOND 1O6 2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C5  1C6  1O6  2C1    1.5266  104.41  178.98  111.56   1.4036 ! PSI
IC   1C6  1O6  2C1  2O5    1.4492  111.56   71.24  109.48   1.4270 ! PHI
IC   2O5  1O6 *2C1  2C2    1.4270  109.48  124.57  110.72   1.5065
IC   2O5  1O6 *2C1  2H1    1.4270  109.48 -116.57  107.58   1.1054
!IC   1O6  2C1  2O5  2C5    1.4036  109.48   66.50  112.10   1.4061
!IC   1O6  2C1  2C2  2C3    1.4036  110.72  -67.90  109.19   1.5200

! equatorial-equatorial 1->6 linkage
! GENTBSO1
PRES 16bb          -0.07 ! (i)1->6(i-1) equatorial at C1 and equatorial at C6
dele atom 1HO6
dele atom 2HO1
dele atom 2O1
ATOM 1C6   CC321    0.00 !
ATOM 1O6   OC301   -0.36 !
ATOM 2C1   CC3162   0.29 !
BOND 1O6 2C1
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C5  1C6  1O6  2C1    1.5616  105.37  172.71  113.93   1.3902 ! PSI
IC   1C6  1O6  2C1  2O5    1.4311  113.93  -63.49  108.63   1.4110 ! PHI
IC   2O5  1O6 *2C1  2C2    1.4110  108.63 -122.09  110.89   1.5316
IC   2O5  1O6 *2C1  2H1    1.4110  108.63  121.92  111.32   1.0837
IC   1O6  2C1  2O5  2C5    1.3902  108.63  176.53  113.95   1.4709
IC   1O6  2C1  2C2  2C3    1.3902  110.89  178.57  113.29   1.4987

!!!!!!!!!!!!!!!!!!!
! O-alkyl patches !
!!!!!!!!!!!!!!!!!!!
PRES OMEA           0.11 ! og adding axial O-methyl to C1 on pyranose
dele atom HO1
ATOM C1   CC3162    0.29 !
ATOM O1   OC301    -0.36 !
ATOM CM   CC331    -0.09 !
ATOM HM1  HCA3      0.09 !
ATOM HM2  HCA3      0.09 !
ATOM HM3  HCA3      0.09 !
BOND O1 CM
BOND CM HM1  CM HM2  CM HM3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O5   C1   O1   CM     1.4477  109.89   66.08  108.74   1.4244
IC   C1   O1   CM   HM1    1.4355  108.74   59.11  111.44   1.0883
IC   HM1  O1  *CM   HM2    1.0883  111.44  119.69  113.64   1.0586
IC   HM3  O1  *CM   HM2    1.1131  110.64 -122.99  113.64   1.0586

PRES OMEB           0.11 ! og add equatorial O-methyl to C1 on pyranose
dele atom HO1
ATOM C1   CC3162    0.29 !
ATOM O1   OC301    -0.36 !
ATOM CM   CC331    -0.09 !
ATOM HM1  HCA3      0.09 !
ATOM HM2  HCA3      0.09 !
ATOM HM3  HCA3      0.09 !
BOND O1 CM
BOND CM HM1  CM HM2  CM HM3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O5   C1   O1   CM     1.4138  114.30  -66.36  108.55   1.4077
IC   C1   O1   CM   HM1    1.4353  108.55   41.11  109.39   1.0734
IC   HM1  O1  *CM   HM2    1.0734  109.39  129.90  119.45   1.0441
IC   HM3  O1  *CM   HM2    1.1148  107.24 -121.74  119.45   1.0441

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O-alkyl patches for furanose !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PRES OMEF           0.20 ! erh adding an O-methyl to C1 on THF
dele atom H1A
ATOM C1   CC312C    0.29 !
ATOM H1B  HCA1C2    0.09 !
ATOM OM   OC301    -0.36 !
ATOM CM   CC331    -0.09 !
ATOM HM1  HCA3      0.09 !
ATOM HM2  HCA3      0.09 !
ATOM HM3  HCA3      0.09 !
BOND C1 OM   OM CM
BOND CM HM1  CM HM2  CM HM3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O1   C1   OM   CM     1.4477  109.89   66.08  108.74   1.4244
IC   C1   OM   CM   HM1    1.4355  108.74   59.11  111.44   1.0883
IC   HM1  OM  *CM   HM2    1.0883  111.44  119.69  113.64   1.0586
IC   HM3  OM  *CM   HM2    1.1131  110.64 -122.99  113.64   1.0586


PRES FOMEA           0.11 ! erh adding alpha O-methyl to C1 on aldopentose
dele atom HO1
ATOM C1   CC3152    0.29 !
ATOM O1   OC301    -0.36 !
ATOM CM   CC331    -0.09 !
ATOM HM1  HCA3      0.09 !
ATOM HM2  HCA3      0.09 !
ATOM HM3  HCA3      0.09 !
BOND O1 CM
BOND CM HM1  CM HM2  CM HM3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O4   C1   O1   CM     1.4477  109.89   66.08  108.74   1.4244
IC   C1   O1   CM   HM1    1.4355  108.74   59.11  111.44   1.0883
IC   HM1  O1  *CM   HM2    1.0883  111.44  119.69  113.64   1.0586
IC   HM3  O1  *CM   HM2    1.1131  110.64 -122.99  113.64   1.0586

PRES FOMEB           0.11 ! erh add beta O-methyl to C1 on aldopentose
dele atom HO1
ATOM C1   CC3152    0.29 !
ATOM O1   OC301    -0.36 !
ATOM CM   CC331    -0.09 !
ATOM HM1  HCA3      0.09 !
ATOM HM2  HCA3      0.09 !
ATOM HM3  HCA3      0.09 !
BOND O1 CM
BOND CM HM1  CM HM2  CM HM3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   O4   C1   O1   CM     1.4138  114.30  -66.36  108.55   1.4077
IC   C1   O1   CM   HM1    1.4353  108.55   41.11  109.39   1.0734
IC   HM1  O1  *CM   HM2    1.0734  109.39  129.90  119.45   1.0441
IC   HM3  O1  *CM   HM2    1.1148  107.24 -121.74  119.45   1.0441

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!PATCHES for the pyranose-furanose mixed di/polysaccharides !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

PRES SUCR           0.00 ! pram; make sucrose, apply to AGLC,BFRU
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
GROU
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 1H1  HCA1      0.09 !
ATOM 1C5  CC3163    0.11 !
ATOM 1H5  HCA1      0.09 !
ATOM 1O5  OC3C61   -0.40 !
ATOM 2O5  OC3C51   -0.40 !
ATOM 2C5  CC3153    0.11 !
ATOM 2H5  HCA1      0.09 !
BOND 1O1  2C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4300  108.97  106.13  115.17   1.4632
IC   1C1  1O1  2C2  2O5    1.4159  115.17  -47.60  114.57   1.3880
IC   1O1  2C2  2O5  2C5    1.4632  114.57 -100.55  109.86   1.4233
IC   2O5  1O1  *2C2 2C1    1.3880  114.57  121.04  106.87   1.5052

PRES LCTL           0.02 ! pram; make lactulose, apply to BGAL,BFRU
dele atom 1HO1
dele atom 2O4
dele atom 2HO4
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC303    -0.36 !
ATOM 2C4  CC3151    0.09 !
BOND 1O1  2C4
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C4    1.4515  114.15  -92.26  115.45   1.4008
IC   1C1  1O1  2C4  2C5    1.4006  115.45  176.86  109.78   1.5389
IC   1O1  2C4  2C5  2O5    1.4008  109.78 -135.17  108.07   1.4194
IC   2C5  1O1  *2C4 2H4    1.5389  109.78  128.08  113.16   1.1120

PRES MELZ           0.33 ! pram; make melezitose, apply to AGLC,BFRU,AGLC
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
dele atom 3HO1
dele atom 2O3
dele atom 2HO3
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 3C1  CC3162    0.29 !
ATOM 3O1  OC303    -0.36 !
ATOM 2C3  CC3151    0.09 !
BOND 1O1  2C2  3O1  2C3
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4864  115.30   91.81  110.86   1.4247
IC   1C1  1O1  2C2  2O5    1.3862  110.86  -33.24  115.81   1.4155
IC   1O1  2C2  2O5  2C5    1.4247  115.81 -114.00  113.57   1.4046
IC   2O5  1O1  *2C2 2C1    1.4155  115.81  122.86  110.13   1.5127
IC   3O5  3C1  3O1  2C3    1.4242  109.54   96.75  115.32   1.4214
IC   3C1  3O1  2C3  2C2    1.3627  115.32 -102.67  124.93   1.5043
IC   3O1  2C3  2C4  2C5    1.4214  104.97  169.79  101.69   1.5772
IC   2C4  3O1  *2C3 2H3    1.5070  104.97 -120.20  108.70   1.1059

PRES RAFF           0.24 ! pram; make raffinose, apply to AGLC,BFRU,AGAL
dele atom 1HO1
dele atom 1O6
dele atom 1HO6
dele atom 2O2
dele atom 2HO2
dele atom 3HO1
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 1C6  CC321     0.00 !
ATOM 3O1  OC301    -0.36 !
ATOM 3C1  CC3162    0.29 !
BOND 1O1  2C2  3O1 1C6
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4330  109.61   95.81  116.11   1.4566
IC   1C1  1O1  2C2  2O5    1.4462  116.11   -7.56  118.83   1.4392
IC   1O1  2C2  2O5  2C5    1.4566  118.83 -122.51  107.48   1.4250
IC   2O5  1O1  *2C2 2C1    1.4392  118.83  114.24  111.93   1.5251
IC   3O1  1H62 *1C6  1H61  1.4658  106.63 -109.22  114.93   1.0580
IC   3O1  1C5  *1C6  1H62  1.4658  110.09 -115.22  106.51   1.1198
IC   1C4  1C5  1C6  3O1    1.5349  110.61   64.23  110.09   1.4658
IC   1C5  1C6  3O1  3C1    1.5047  110.09 -175.22  104.45   1.4109
IC   1C6  3O1  3C1  3O5    1.4658  104.45   63.16  116.89   1.4028
IC   3O5  3O1 *3C1  3C2    1.4028  116.89  119.18  104.50   1.5720
IC   3O5  3O1 *3C1  3H1    1.4028  116.89 -127.41  115.53   1.1554
IC   3O1  3C1  3O5  3C5    1.4109  116.89   52.69  110.57   1.4526
IC   3O1  3C1  3C2  3C3    1.4109  104.50  -59.33  109.43   1.4788

PRES KES            0.33 ! pram; make Kestose, apply to AGLC,BFRU,BFRU
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
dele atom 2HO1
dele atom 3O2
dele atom 3HO2
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 2C1  CC321     0.00 !
ATOM 2O1  OC301    -0.36 !
ATOM 3C2  CC3051    0.38 !
BOND 1O1 2C2  2O1 3C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4008  113.50   51.54  123.30   1.4618
IC   1C1  1O1  2C2  2O5    1.4074  123.30  -54.14  116.69   1.4213
IC   1O1  2C2  2O5  2C5    1.4618  116.69 -109.67  107.68   1.4768
IC   2O5  1O1  *2C2 2C1    1.4213  116.69  130.90  107.46   1.4777
IC   2O5  2C2  2C1  2O1    1.4213  115.04 -169.03  107.87   1.4427
IC   2C2  2C1  2O1  3C2    1.4777  107.87  179.88  117.21   1.4349
IC   2C1  2O1  3C2  3O5    1.4427  117.21  -39.67  121.12   1.4697
IC   3O5  2O1 *3C2  3C1    1.4697  121.12  128.11  106.14   1.5693

PRES 6KES           0.33 ! pram; make 6-Kestose, apply to AGLC,BFRU,BFRU
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
dele atom 2HO6
dele atom 3O2
dele atom 3HO2
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 2C6  CC321     0.00 !
ATOM 2O6  OC301    -0.36 !
ATOM 3C2  CC3051    0.38 !
BOND 1O1 2C2  2O6 3C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4445  117.22   61.40  115.79   1.4090
IC   1C1  1O1  2C2  2O5    1.3966  115.79  -64.84  114.77   1.4404
IC   1O1  2C2  2O5  2C5    1.4090  114.77 -124.86  109.61   1.4501
IC   2O5  1O1  *2C2 2C1    1.4404  114.77  117.26  113.37   1.4838
IC   2O5  2C5  2C6  2O6    1.4501  109.89   62.56  105.75   1.3648
IC   2C5  2C6  2O6  3C2    1.5298  105.75  153.21  114.75   1.3764
IC   2C6  2O6  3C2  3O5    1.3648  114.75  -57.88  109.92   1.4329
IC   3O5  2O6 *3C2  3C1    1.4329  109.92  120.58  116.21   1.5692

PRES IMAL          -0.07 ! pram; make isomaltulose, apply to AGLC,BFRU
dele atom 1HO1
dele atom 2O6
dele atom 2HO6
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC301    -0.36 !
ATOM 2C6  CC321     0.00 !
BOND 1O1  2C6
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C6    1.4274  113.06   68.37  118.23   1.4620
IC   1C1  1O1  2C6  2C5    1.3693  118.23  161.18  106.41   1.459
IC   1O1  2C6  2C5  2O5    1.4620  106.41  -63.39  106.10   1.4004
IC   1O1  2C5 *2C6  2H61   1.4620  106.41  120.34  105.02   1.1560
IC   1O1  2C5 *2C6  2H62   1.4620  106.41 -121.07  110.94   1.1468

PRES PLAN           0.24 ! pram; make PLANTE, apply to AGLC,BFRU,AGAL
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
dele atom 2O6
dele atom 2HO6
dele atom 3HO1
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 2C6  CC321     0.00 !
ATOM 3O1  OC301    -0.36 !
ATOM 3C1  CC3162    0.29 !
BOND 1O1 2C2   2C6 3O1 
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.3822  114.36   80.45  120.43   1.4309
IC   1C1  1O1  2C2  2O5    1.4567  120.43    5.53  119.11   1.4042
IC   1O1  2C2  2O5  2C5    1.4309  119.11 -113.52  105.95   1.4748
IC   2O5  1O1  *2C2 2C1    1.4042  119.11  108.56  105.90   1.5178
IC   3O5  3C1  3O1  2C6    1.4274  111.54   61.62  112.57   1.4221
IC   3C1  3O1  2C6  2C5    1.4012  112.57  176.39  106.00   1.5319
IC   3O1  2C6  2C5  2O5    1.4221  106.00   45.34  112.96   1.4748
IC   2O5  2C6  *2C5 2C4    1.4748  112.96  124.92  112.86   1.5581
IC   3O1  2C5 *2C6  2H61   1.4221  106.00 -118.01  104.37   1.1089
IC   3O1  2C5 *2C6  2H62   1.4221  106.00  126.30  110.67   1.0701

PRES PEKH           0.35 ! pram; make nystose, apply to AGLC,BFRU,BFRU,BFRU
dele atom 1HO1
dele atom 2O2
dele atom 2HO2
dele atom 2HO1
dele atom 3O2
dele atom 3HO2
dele atom 3HO1
dele atom 4O2
dele atom 4HO2
ATOM 1C1  CC3162    0.29 !
ATOM 1O1  OC302    -0.36 !
ATOM 2C2  CC3051    0.38 !
ATOM 2C1  CC321     0.00 !
ATOM 2O1  OC301    -0.36 !
ATOM 3C2  CC3051    0.38 !
ATOM 3C1  CC321     0.00 !
ATOM 3O1  OC301    -0.36 !
ATOM 4C2  CC3051    0.38 !
BOND 1O1 2C2  2O1 3C2  3O1 4C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O5  1C1  1O1  2C2    1.4165  109.15  106.82  122.56   1.4247
IC   1C1  1O1  2C2  2O5    1.4014  122.56  -34.45  110.08   1.4075
IC   1O1  2C2  2O5  2C5    1.4247  110.08  -98.88  111.59   1.4556
IC   2O5  1O1  *2C2 2C1    1.4075  110.08  118.32  105.91   1.4725
IC   2O5  2C2  2C1  2O1    1.4075  109.54  -83.81  110.44   1.4230
IC   2C2  2C1  2O1  3C2    1.4725  110.44 -118.43  114.35   1.4027
IC   2C1  2O1  3C2  3O5    1.4230  114.35   60.09  106.32   1.3911
IC   3O5  2O1 *3C2  3C1    1.3911  106.32  111.99  105.47   1.4987
IC   3O5  3C2  3C1  3O1    1.3911  105.74  176.59  108.46   1.4315
IC   3C2  3C1  3O1  4C2    1.4987  108.46 -155.94  114.02   1.3926
IC   3C1  3O1  4C2  4O5    1.4315  114.02  -48.90  115.91   1.3891
IC   4O5  3O1 *4C2  4C1    1.3891  115.91  127.06  108.05   1.5197

PRES AR15           0.04 ! pram; make 1->5 arabinose disac, apply to AARB,AARB
dele atom 1HO1           ! angl and dihe params associated in this linkage have not been explicitly validated
dele atom 2O5            ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides
dele atom 2HO5
dele atom 2HO1
ATOM 1C1  CC3152    0.29 !
ATOM 1O1  OC301    -0.36 !
ATOM 2C5  CC321     0.00 !
ATOM 2C1  CC3152    0.29 !
ATOM 2O1  OC301    -0.36 !
ATOM 2CM  CC331    -0.09 !
ATOM 2HM1 HCA3      0.09 !
ATOM 2HM2 HCA3      0.09 !
ATOM 2HM3 HCA3      0.09 !
BOND 2O1 2CM
BOND 2CM 2HM1  2CM 2HM2  2CM 2HM3
BOND 1O1  2C5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O4  1C1  1O1  2C5    1.4560  110.35   75.44  112.98   1.4384
IC   1C1  1O1  2C5  2C4    1.3759  112.98  148.61  111.00   1.4291
IC   1O1  2C5  2C4  2O4    1.4384  111.00  -56.56  107.21   1.4617
IC   1O1  2C4 *2C5  2H51   1.4384  111.00  113.48  107.52   1.1042
IC   1O1  2C4 *2C5  2H52   1.4384  111.00 -131.84  115.17   1.1078
IC   2O4  2C1  2O1  2CM    1.3550  111.42   63.88  112.58   1.4052
IC   2C1  2O1  2CM  2HM1   1.4614  112.58   56.64  111.38   1.1703
IC   2HM1 2O1 *2CM  2HM2   1.1703  111.38  121.40  109.42   1.0655
IC   2HM3 2O1 *2CM  2HM2   1.1108  108.98 -117.32  109.42   1.0655

PRES AB15          -0.07 ! pram; make 1->5 arabinose disac without methylation, apply to AARB,AARB
dele atom 1HO1           ! angl and dihe params associated in this linkage have not been explicitly validated
dele atom 2O5            ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides
dele atom 2HO5
ATOM 1C1  CC3152    0.29 !
ATOM 1O1  OC301    -0.36 !
ATOM 2C5  CC321     0.00 !
BOND 1O1  2C5
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1O4  1C1  1O1  2C5    1.4560  110.35   75.44  112.98   1.4384
IC   1C1  1O1  2C5  2C4    1.3759  112.98  148.61  111.00   1.4291
IC   1O1  2C5  2C4  2O4    1.4384  111.00  -56.56  107.21   1.4617
IC   1O1  2C4 *2C5  2H51   1.4384  111.00  113.48  107.52   1.1042
IC   1O1  2C4 *2C5  2H52   1.4384  111.00 -131.84  115.17   1.1078


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! PATCHES for sialic acid-containing saccharides !!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


PRES sa23e          0.01 ! og sialic acid alpha 2->3 equatorial
dele atom 1HO3
dele atom 2HO2
dele atom 2O2
ATOM 1C3  CC3161    0.09 !
ATOM 1O3  OC301    -0.36 !
ATOM 2C2  CC3062    0.28 !
BOND 1O3  2C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C2  1C3  1O3  2C2    1.5353  112.07 -141.32  116.91   1.4039  ! psi
IC   1C3  1O3  2C2  2O6    1.5110  116.91  -65.46  109.52   1.4630  ! phi
IC   2O6  1O3 *2C2  2C3    1.4630  109.52  124.61  110.68   1.5068
IC   2O6  1O3 *2C2  2C1    1.4630  109.52 -116.62  107.54   1.1057

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! PATCHES for phosphorylated inositols (the PIPs) !!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

! patches to make PIP2 and PIP3 charge variants; PO4 or PO4H at inositol C3,C4,C5
! charges and chemical types based on patches from sairam in toppar_allxx_sugar_model.str

PRES I3P1          -1.00 ! add PO4H at C3 of inositol
DELE ATOM HO3
GROUP
ATOM C13  CC3161    0.01 ! 
ATOM H3   HCA1      0.09 ! axial Hydrogen
ATOM O3   OC30P    -0.62 ! 
ATOM P3   PC        1.50 ! 
ATOM OP32 OC312    -0.68 ! 
ATOM OP33 OC2DP    -0.82 !                     C15
ATOM OP34 OC2DP    -0.82 !                       \
ATOM H32  HCP1      0.34 !                        C14      
                         !                        /       
                         !                       /        
                         !             C12------C13        
                         !                      /\        
                         !                     H3 O3       
                         !                        |       
                         !                (-)OP34--P3--OP33(-)  
                         !                        |       
                         !                        OP32--H32
BOND O3   P3  OP32 P3  OP33 P3   OP34 P3  OP32 H32
!Thermalized IC
IC  C15  C14  C13  O3          1.5364  112.47 -174.92  109.44   1.4102
IC  C14  O3   *C13  H3         1.5323  109.44 -120.96  109.46   1.1223
IC  C14  C13  O3    P3         1.5323  109.44  -84.54  127.66   1.5968
IC  C13  O3   P3   OP32        1.4102  127.66 -174.21  102.94   1.5071
IC  O3   OP32 *P3  OP33        1.5968  102.94  113.03  118.81   1.5471
IC  O3   OP32 *P3  OP34        1.5968  102.94 -113.60  109.37   1.4811
IC  O3   P3   OP32  H32        1.6634   92.04   17.38  110.00   0.9486

PRES I3P2          -2.00 ! add PO4 at C3 of inositol
DELE ATOM HO3
GROUP
ATOM C13  CC3161   -0.09 ! 
ATOM H3   HCA1      0.09 ! axial Hydrogen
ATOM O3   OC30P    -0.40 ! 
ATOM P3   PC        1.10 ! 
ATOM OP32 OC2DP    -0.90 ! 
ATOM OP33 OC2DP    -0.90 !                     C15
ATOM OP34 OC2DP    -0.90 !                       \
                         !                        C14      
                         !                        /       
                         !                       /        
                         !             C12------C13        
                         !                      /\        
                         !                     H3 O3       
                         !                        |       
                         !                (-)OP34--P3--OP33(-)  
                         !                        |       
                         !                        OP32(-) 
BOND O3   P3  OP32 P3  OP33 P3   OP34 P3
!Thermalized IC
IC  C15  C14  C13  O3          1.5364  112.47 -174.92  109.44   1.4102
IC  C14  O3   *C13  H3         1.5323  109.44 -120.96  109.46   1.1223
IC  C14  C13  O3    P3         1.5323  109.44  -84.54  127.66   1.5968
IC  C13  O3   P3   OP32        1.4102  127.66 -174.21  102.94   1.5071
IC  O3   OP32 *P3  OP33        1.5968  102.94  113.03  118.81   1.5471
IC  O3   OP32 *P3  OP34        1.5968  102.94 -113.60  109.37   1.4811

PRES I4P1         -1.00  ! add PO4H at C4 of inositol
DELE ATOM HO4
GROUP
ATOM C14  CC3161    0.01 ! 
ATOM H4   HCA1      0.09 ! axial Hydrogen
ATOM O4   OC30P    -0.62 ! 
ATOM P4   PC        1.50 ! 
ATOM OP42 OC312    -0.68 ! 
ATOM OP43 OC2DP    -0.82 !                      C16
ATOM OP44 OC2DP    -0.82 !                       \
ATOM H42  HCP1      0.34 !                        C15     
                         !                        /       
                         !                       /        
                         !              C13-----C14       
                         !                      /\        
                         !                     H4 O4      
                         !                        |       
                         !                (-)O44--P4--O43(-)  
                         !                        |       
                         !                        O42--H42
BOND O4   P4  OP42 P4  OP43 P4   OP44 P4  OP42 H42
!Thermalized IC
IC  C16  C15  C14  O4         1.5364  112.47 -174.92  109.44   1.4102
IC  C15  O4   *C14  H4        1.5323  109.44 -120.96  109.46   1.1223
IC  C15  C14  O4   P4         1.5323  109.44  -84.54  127.66   1.5968
IC  C14  O4   P4   OP42       1.4102  127.66 -174.21  102.94   1.5071
IC  O4   OP42 *P4  OP43       1.5968  102.94  113.03  118.81   1.5471
IC  O4   OP42 *P4  OP44       1.5968  102.94 -113.60  109.37   1.4811
IC  O4   P4   OP42 H42        1.6634   92.04   17.38  110.00   0.9486

PRES I4P2          -2.00 ! add PO4 at C4 of inositol
DELE ATOM HO4
GROUP
ATOM C14  CC3161   -0.09 ! 
ATOM H4   HCA1      0.09 ! axial Hydrogen
ATOM O4   OC30P    -0.40 ! 
ATOM P4   PC        1.10 ! 
ATOM OP42 OC2DP    -0.90 ! 
ATOM OP43 OC2DP    -0.90 !                      C16
ATOM OP44 OC2DP    -0.90 !                       \
                         !                        C15     
                         !                        /       
                         !                       /        
                         !              C13-----C14       
                         !                      /\        
                         !                     H4 O4      
                         !                        |       
                         !                (-)O44--P4--O43(-)  
                         !                        |       
                         !                        O42(-) 
BOND O4   P4  OP42 P4  OP43 P4   OP44 P4
!Thermalized IC
IC  C16  C15  C14  O4         1.5364  112.47 -174.92  109.44   1.4102
IC  C15  O4   *C14  H4        1.5323  109.44 -120.96  109.46   1.1223
IC  C15  C14  O4   P4         1.5323  109.44  -84.54  127.66   1.5968
IC  C14  O4   P4   OP42       1.4102  127.66 -174.21  102.94   1.5071
IC  O4   OP42 *P4  OP43       1.5968  102.94  113.03  118.81   1.5471
IC  O4   OP42 *P4  OP44       1.5968  102.94 -113.60  109.37   1.4811

PRES I5P1          -1.00 ! add PO4H at C5 of inositol
DELE ATOM HO5
GROUP
ATOM C15  CC3161    0.01 ! 
ATOM H5   HCA1      0.09 ! axial Hydrogen
ATOM O5   OC30P    -0.62 ! 
ATOM P5   PC        1.50 ! 
ATOM OP52 OC312    -0.68 ! 
ATOM OP53 OC2DP    -0.82 !                      C11
ATOM OP54 OC2DP    -0.82 !                       \
ATOM H52  HCP1      0.34 !                        C16     
                         !                        /       
                         !                       /        
                         !              C14-----C15       
                         !                      /\        
                         !                     H5 O5      
                         !                        |       
                         !                (-)OP54--P5--OP53(-)  
                         !                        |       
                         !                        OP52--H52
BOND O5   P5  OP52 P5  OP53 P5   OP54 P5  OP52 H52
!Thermalized IC
IC  C11  C16  C16  O5         1.5364  112.47 -174.92  109.44   1.4102
IC  C16  O5   *C15 H5         1.5323  109.44 -120.96  109.46   1.1223
IC  C16  C15  O5   P5         1.5323  109.44  -84.54  127.66   1.5968
IC  C14  O5   P5   OP52       1.4102  127.66 -174.21  102.94   1.5071
IC  O5   OP52 *P5  OP53       1.5968  102.94  113.03  118.81   1.5471
IC  O5   OP52 *P5  OP54       1.5968  102.94 -113.60  109.37   1.4811
IC  O5   P5   OP52 H52        1.6634   92.04   17.38  110.00   0.9486

PRES I5P2         -2.00  ! add PO4 at C5 of inositol
DELE ATOM HO5
GROUP
ATOM C15  CC3161   -0.09 ! 
ATOM H5   HCA1      0.09 ! axial Hydrogen
ATOM O5   OC30P    -0.40 ! 
ATOM P5   PC        1.10 ! 
ATOM OP52 OC2DP    -0.90 ! 
ATOM OP53 OC2DP    -0.90 !                      C11
ATOM OP54 OC2DP    -0.90 !                       \
                         !                        C16     
                         !                        /       
                         !                       /        
                         !              C14-----C15       
                         !                      /\        
                         !                     H5 O5      
                         !                        |       
                         !                (-)OP54--P5--OP53(-)  
                         !                        |       
                         !                        OP52(-) 
BOND O5   P5  OP52 P5  OP53 P5   OP54 P5
!Thermalized IC
IC  C11  C16  C16  O5         1.5364  112.47 -174.92  109.44   1.4102
IC  C16  O5   *C15 H5         1.5323  109.44 -120.96  109.46   1.1223
IC  C16  C15  O5   P5         1.5323  109.44  -84.54  127.66   1.5968
IC  C14  O5   P5   OP52       1.4102  127.66 -174.21  102.94   1.5071
IC  O5   OP52 *P5  OP53       1.5968  102.94  113.03  118.81   1.5471
IC  O5   OP52 *P5  OP54       1.5968  102.94 -113.60  109.37   1.4811

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! PATCHES for Sulphates by Sairam    !!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

PRES SUF1A         -0.80 ! Sulfate at alpha C1 position
dele atom HO1

GROUP
ATOM C1   CC3162    0.01
ATOM H1   HCA1      0.09
ATOM O1   OC30P    -0.28
ATOM S1   SC        1.33
ATOM OS12 OC2DP    -0.65
ATOM OS13 OC2DP    -0.65
ATOM OS14 OC2DP    -0.65

BOND O1  S1 OS12 S1 OS13 S1 OS14 S1

IC   C5   O5   C1    O1         1.4305  111.50   63.93  108.22   1.4352
IC   O5   O1   *C1   H1         1.5613  108.22 -116.76  114.09   1.1193
IC   O5   C1   O1    S1         1.5613  108.22  131.56  117.57   1.5527
IC   C1   O1   S1    OS12       1.4352  117.57  177.25  104.11   1.4504
IC   O1   OS12 *S1   OS13       1.5527  104.11  112.40  113.72   1.4529
IC   O1   OS12 *S1   OS14       1.5527  104.11 -114.18  114.03   1.4500

PRES SUF1B         -0.80 ! Sulfate at beta C1 position 
dele atom HO1

GROUP
ATOM C1   CC3162    0.01
ATOM H1   HCA1      0.09
ATOM O1   OC30P    -0.28
ATOM S1   SC        1.33
ATOM OS12 OC2DP    -0.65
ATOM OS13 OC2DP    -0.65
ATOM OS14 OC2DP    -0.65

BOND O1  S1 OS12 S1 OS13 S1 OS14 S1

IC   C5   O5   C1    O1         1.4305  111.50  174.93  108.22   1.4352
IC   O5   O1   *C1   H1         1.5613  108.22  116.76  114.09   1.1193
IC   O5   C1   O1    S1         1.5613  108.22  131.56  117.57   1.5527
IC   C1   O1   S1    OS12       1.4352  117.57  177.25  104.11   1.4504
IC   O1   OS12 *S1   OS13       1.5527  104.11  112.40  113.72   1.4529
IC   O1   OS12 *S1   OS14       1.5527  104.11 -114.18  114.03   1.4500

PRES SUF2A         -1.00 ! Sulfate at axial C2 position 
dele atom HO2

GROUP
ATOM C2   CC3161   -0.19
ATOM H2   HCA1      0.09
ATOM O2   OC30P    -0.28
ATOM S2   SC        1.33
ATOM OS22 OC2DP    -0.65
ATOM OS23 OC2DP    -0.65
ATOM OS24 OC2DP    -0.65

BOND O2  S2 OS22 S2 OS23 S2 OS24 S2

IC   O5   C1   C2    O2         1.4305  111.50  -60.93  108.22   1.4352
IC   C1   O2   *C2   H2         1.5613  108.22  116.76  114.09   1.1193
IC   C1   C2   O2    S2         1.5613  108.22  131.56  117.57   1.5527
IC   C2   O2   S2    OS22       1.4352  117.57  177.25  104.11   1.4504
IC   O2   OS22 *S2   OS23       1.5527  104.11  112.40  113.72   1.4529
IC   O2   OS22 *S2   OS24       1.5527  104.11 -114.18  114.03   1.4500

PRES SUF2B         -1.00 ! Sulfate at equitorial C2 position
dele atom HO2

GROUP
ATOM C2   CC3161   -0.19
ATOM H2   HCA1      0.09
ATOM O2   OC30P    -0.28
ATOM S2   SC        1.33
ATOM OS22 OC2DP    -0.65
ATOM OS23 OC2DP    -0.65
ATOM OS24 OC2DP    -0.65

BOND O2  S2 OS22 S2 OS23 S2 OS24 S2

IC   O5   C1   C2    O2         1.4305  111.50 -170.93  108.22   1.4352
IC   C1   O2   *C2   H2         1.5613  108.22 -116.76  114.09   1.1193
IC   C1   C2   O2    S2         1.5613  108.22  131.56  117.57   1.5527
IC   C2   O2   S2    OS22       1.4352  117.57  177.25  104.11   1.4504
IC   O2   OS22 *S2   OS23       1.5527  104.11  112.40  113.72   1.4529
IC   O2   OS22 *S2   OS24       1.5527  104.11 -114.18  114.03   1.4500

PRES SUF3A         -1.00 ! Sulfate at axial C3 position 
dele atom HO3

GROUP
ATOM C3   CC3161   -0.19
ATOM H3   HCA1      0.09
ATOM O3   OC30P    -0.28
ATOM S3   SC        1.33
ATOM OS32 OC2DP    -0.65
ATOM OS33 OC2DP    -0.65
ATOM OS34 OC2DP    -0.65

BOND O3  S3 OS32 S3 OS33 S3 OS34 S3

IC   C1   C2   C3    O3         1.5413  114.47   71.07  109.68   1.4364
IC   C2   O3   *C3   H3         1.5146  109.68 -119.48  114.05   1.1261
IC   C2   C3   O3    S3         1.5146  109.68  125.46  115.96   1.5805
IC   C3   O3   S3    OS32       1.4364  115.96  176.98  104.32   1.4471
IC   O3   OS32 *S3   OS33       1.5805  104.32  111.57  114.64   1.4516
IC   O3   OS32 *S3   OS34       1.5805  104.32 -111.89  114.79   1.4496

PRES SUF3B         -1.00 ! Sulfate at equitorial C3 position
dele atom HO3

GROUP
ATOM C3   CC3161   -0.19
ATOM H3   HCA1      0.09
ATOM O3   OC30P    -0.28
ATOM S3   SC        1.33
ATOM OS32 OC2DP    -0.65
ATOM OS33 OC2DP    -0.65
ATOM OS34 OC2DP    -0.65

BOND O3  S3 OS32 S3 OS33 S3 OS34 S3

IC   C1   C2   C3    O3         1.5397  112.35  179.14  111.07   1.4293
IC   C2   O3   *C3   H3         1.5217  111.07  115.81  106.51   1.1190
IC   C2   C3   O3    S3         1.5217  111.07   88.75  123.02   1.5789
IC   C3   O3   S3    OS32       1.4293  123.02 -165.25  103.14   1.4482
IC   O3   OS32 *S3   OS33       1.5789  103.14  111.60  114.04   1.4527
IC   O3   OS32 *S3   OS34       1.5789  103.14 -114.44  114.19   1.4494


PRES SUF4A         -1.00 ! Sulfate at axial C4 position
dele atom HO4

GROUP
ATOM C4   CC3161   -0.19
ATOM H4   HCA1      0.09
ATOM O4   OC30P    -0.28
ATOM S4   SC        1.33
ATOM OS42 OC2DP    -0.65
ATOM OS43 OC2DP    -0.65
ATOM OS44 OC2DP    -0.65

BOND O4  S4 OS42 S4 OS43 S4 OS44 S4

IC   C2   C3   C4    O4         1.5156  110.32  -64.72  111.35   1.4312
IC   C3   O4   *C4   H4         1.5118  111.35  122.25  113.81   1.1233
IC   C3   C4   O4    S4         1.5118  111.35 -108.94  116.63   1.5860
IC   C4   O4   S4    OS42       1.4312  116.63 -179.91  103.62   1.4478
IC   O4   OS42 *S4   OS43       1.5860  103.62  111.53  114.38   1.4512
IC   O4   OS42 *S4   OS44       1.5860  103.62 -113.15  114.60   1.4494


PRES SUF4B         -1.00 ! Sulfate at equitorial C4 position
dele atom HO4

GROUP
ATOM C4   CC3161   -0.19
ATOM H4   HCA1      0.09
ATOM O4   OC30P    -0.28
ATOM S4   SC        1.33
ATOM OS42 OC2DP    -0.65
ATOM OS43 OC2DP    -0.65
ATOM OS44 OC2DP    -0.65

BOND O4  S4 OS42 S4 OS43 S4 OS44 S4

IC   C2   C3   C4    O4         1.5146  109.17  170.97  110.74   1.4309
IC   C3   O4   *C4   H4         1.5121  110.74 -123.52  114.80   1.1229
IC   C3   C4   O4    S4         1.5121  110.74  110.03  115.71   1.5894
IC   C4   O4   S4    OS42       1.4309  115.71 -178.78  103.74   1.4477
IC   O4   OS42 *S4   OS43       1.5894  103.74  113.11  114.55   1.4496
IC   O4   OS42 *S4   OS44       1.5894  103.74 -111.86  114.39   1.4516

PRES SUF6          -1.00 ! Sulfate at C6 
dele atom HO6

GROUP
ATOM C6   CC321    -0.28
ATOM H61  HCA2      0.09
ATOM H62  HCA2      0.09
ATOM O6   OC30P    -0.28
ATOM S6   SC        1.33
ATOM OS62 OC2DP    -0.65
ATOM OS63 OC2DP    -0.65
ATOM OS64 OC2DP    -0.65

BOND O6  S6 OS62 S6 OS63 S6 OS64 S6

IC   O5   C5   C6    O6         1.4383  108.81   76.01  109.30   1.4275
IC   C5   O6   *C6   H61        1.5222  109.30  120.33  111.18   1.1156
IC   C5   O6   *C6   H62        1.5222  109.30 -118.94  111.25   1.1168
IC   C5   C6   O6    S6         1.5222  109.30  169.79  115.83   1.5647
IC   C6   O6   S6    OS62       1.4275  115.83  177.39  103.52   1.4539
IC   O6   OS62 *S6   OS63       1.5647  103.52  114.97  113.22   1.4527
IC   O6   OS62 *S6   OS64       1.5647  103.52 -113.66  112.94   1.4539


!adapted from 16bb; used for linkage btw A-sialic acid and other carbohydrate; mjyang
PRES sa26e         -0.08 ! (i)2->6(i-1) equatorial at C2 and equatorial at C6
dele atom 1HO6
dele atom 2HO2
dele atom 2O2
ATOM 1C6   CC321    0.00 !
ATOM 1O6   OC301   -0.36 !
ATOM 2C2   CC3062   0.28 !
BOND 1O6 2C2
!    I    J    K    L      R(IK)   T(IKJ)    PHI   T(JKL)   R(KL)
IC   1C5  1C6  1O6   2C2        1.5616  106.87  168.41  113.93   1.3902 ! PSI
IC   1C6  1O6  2C2   2O6        1.4311  113.73   51.33  111.43   1.4110 ! PHI
IC   2O6  1O6  *2C2  2C3        1.4110  111.40  115.09   99.69   1.5316
IC   2O6  1O6  *2C2  2C1        1.4110  111.43 -123.72  109.62   1.0837
IC   1O6  2C2  2O6   2C6        1.3902  111.43  166.53  113.95   1.4709
IC   1O6  2C2  2C3   2C4        1.3902   99.89 -170.57  112.29   1.4987



END

